12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-2-yl-15,15-diphenyl-10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(6-phenylnaphthalen-2-yl)spiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,9'-fluorene]-12,18-diamine

C312H252N8S8 — CID 159090162

IUPAC12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-2-yl-15,15-diphenyl-10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(6-phenylnaphthalen-2-yl)spiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,9'-fluorene]-12,18-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2sc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4sc5ccccc5c24)C32c3ccccc3-c3ccccc32)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4sc5ccccc5c24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c2sc2ccccc24)C3(c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc(N(c2ccc3ccccc3c2)c2cc3c(c4c2sc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc5ccccc5c4)c4sc5ccccc5c24)C3(c2ccccc2)c2ccccc2)cc1.c1ccc(-c2ccc3cc(N(c4ccccc4)c4cc5c(c6sc7ccccc7c46)-c4c(cc(N(c6ccccc6)c6ccc7cc(-c8ccccc8)ccc7c6)c6c4sc4ccccc46)C54c5ccccc5-c5ccccc54)ccc3c2)cc1
InChIInChI=1S/C81H50N2S2.C77H60N2S2.C77H70N2S2.C77H72N2S2/c1-5-21-51(22-6-1)53-37-39-57-47-61(43-41-55(57)45-53)82(59-25-9-3-10-26-59)71-49-69-77(79-75(71)65-31-15-19-35-73(65)84-79)78-70(81(69)67-33-17-13-29-63(67)64-30-14-18-34-68(64)81)50-72(76-66-32-16-20-36-74(66)85-80(76)78)83(60-27-11-4-12-28-60)62-44-42-56-46-54(38-40-58(56)48-62)52-23-7-2-8-24-52;1-75(2,3)53-35-41-57(42-36-53)78(59-39-33-49-21-13-15-23-51(49)45-59)65-47-63-71(69-61-29-17-19-31-67(61)80-73(65)69)72-64(77(63,55-25-9-7-10-26-55)56-27-11-8-12-28-56)48-66(74-70(72)62-30-18-20-32-68(62)81-74)79(58-43-37-54(38-44-58)76(4,5)6)60-40-34-50-22-14-16-24-52(50)46-60;1-73(2,3)47-29-37-51(38-30-47)78(52-39-31-48(32-40-52)74(4,5)6)63-45-61-69(67-57-23-15-19-27-65(57)80-71(63)67)70-62(77(61)59-25-17-13-21-55(59)56-22-14-18-26-60(56)77)46-64(72-68(70)58-24-16-20-28-66(58)81-72)79(53-41-33-49(34-42-53)75(7,8)9)54-43-35-50(36-44-54)76(10,11)12;1-73(2,3)49-31-39-55(40-32-49)78(56-41-33-50(34-42-56)74(4,5)6)63-47-61-69(71-67(63)59-27-19-21-29-65(59)80-71)70-62(77(61,53-23-15-13-16-24-53)54-25-17-14-18-26-54)48-64(68-60-28-20-22-30-66(60)81-72(68)70)79(57-43-35-51(36-44-57)75(7,8)9)58-45-37-52(38-46-58)76(10,11)12/h1-50H;7-48H,1-6H3;13-46H,1-12H3;13-48H,1-12H3
InChIKeyKBYOLVLGQJPWKI-UHFFFAOYSA-N
MW4370.04 g/mol
LogP91.78
Rot. Bonds30

About 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-2-yl-15,15-diphenyl-10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(6-phenylnaphthalen-2-yl)spiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,9'-fluorene]-12,18-diamine

12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-2-yl-15,15-diphenyl-10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(6-phenylnaphthalen-2-yl)spiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,9'-fluorene]-12,18-diamine (PubChem CID 159090162) has the molecular formula C312H252N8S8 and a molecular weight of 4370.04 g/mol. Its IUPAC name is 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-2-yl-15,15-diphenyl-10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(6-phenylnaphthalen-2-yl)spiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,9'-fluorene]-12,18-diamine.

Molecular Properties

Compound Name12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-2-yl-15,15-diphenyl-10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(6-phenylnaphthalen-2-yl)spiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,9'-fluorene]-12,18-diamine
PubChem CID159090162
Molecular FormulaC312H252N8S8
Molecular Weight4370.04 g/mol
Exact Mass4365.77
IUPAC Name12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-2-yl-15,15-diphenyl-10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(6-phenylnaphthalen-2-yl)spiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,9'-fluorene]-12,18-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2sc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4sc5ccccc5c24)C32c3ccccc3-c3ccccc32)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4sc5ccccc5c24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c2sc2ccccc24)C3(c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc(N(c2ccc3ccccc3c2)c2cc3c(c4c2sc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc5ccccc5c4)c4sc5ccccc5c24)C3(c2ccccc2)c2ccccc2)cc1.c1ccc(-c2ccc3cc(N(c4ccccc4)c4cc5c(c6sc7ccccc7c46)-c4c(cc(N(c6ccccc6)c6ccc7cc(-c8ccccc8)ccc7c6)c6c4sc4ccccc46)C54c5ccccc5-c5ccccc54)ccc3c2)cc1
InChIInChI=1S/C81H50N2S2.C77H60N2S2.C77H70N2S2.C77H72N2S2/c1-5-21-51(22-6-1)53-37-39-57-47-61(43-41-55(57)45-53)82(59-25-9-3-10-26-59)71-49-69-77(79-75(71)65-31-15-19-35-73(65)84-79)78-70(81(69)67-33-17-13-29-63(67)64-30-14-18-34-68(64)81)50-72(76-66-32-16-20-36-74(66)85-80(76)78)83(60-27-11-4-12-28-60)62-44-42-56-46-54(38-40-58(56)48-62)52-23-7-2-8-24-52;1-75(2,3)53-35-41-57(42-36-53)78(59-39-33-49-21-13-15-23-51(49)45-59)65-47-63-71(69-61-29-17-19-31-67(61)80-73(65)69)72-64(77(63,55-25-9-7-10-26-55)56-27-11-8-12-28-56)48-66(74-70(72)62-30-18-20-32-68(62)81-74)79(58-43-37-54(38-44-58)76(4,5)6)60-40-34-50-22-14-16-24-52(50)46-60;1-73(2,3)47-29-37-51(38-30-47)78(52-39-31-48(32-40-52)74(4,5)6)63-45-61-69(67-57-23-15-19-27-65(57)80-71(63)67)70-62(77(61)59-25-17-13-21-55(59)56-22-14-18-26-60(56)77)46-64(72-68(70)58-24-16-20-28-66(58)81-72)79(53-41-33-49(34-42-53)75(7,8)9)54-43-35-50(36-44-54)76(10,11)12;1-73(2,3)49-31-39-55(40-32-49)78(56-41-33-50(34-42-56)74(4,5)6)63-47-61-69(71-67(63)59-27-19-21-29-65(59)80-71)70-62(77(61,53-23-15-13-16-24-53)54-25-17-14-18-26-54)48-64(68-60-28-20-22-30-66(60)81-72(68)70)79(57-43-35-51(36-44-57)75(7,8)9)58-45-37-52(38-46-58)76(10,11)12/h1-50H;7-48H,1-6H3;13-46H,1-12H3;13-48H,1-12H3
InChIKeyKBYOLVLGQJPWKI-UHFFFAOYSA-N
XLogP91.78
TPSA25.92 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms328
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004370.04
LogP ≤ 591.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-2-yl-15,15-diphenyl-10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(6-phenylnaphthalen-2-yl)spiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,9'-fluorene]-12,18-diamine with MolForge

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Related Compounds

N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-phenyldibenzothiophen-1-amine
CID 168847778
N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-phenyldibenzothiophen-1-amine
CID 168847943
11-N,11-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-6,14,14-triphenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3(8),4,6,10,12,15(20),16,18-nonaene-11,17-diamine
CID 146523125
N-[4-(4-tert-butylphenyl)phenyl]-N-(1-dibenzothiophen-4-ylnaphthalen-2-yl)-9,9-diphenylfluoren-2-amine
CID 168801848
N,N-bis(4-tert-butylphenyl)-15,15-diphenyl-4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2,5,7,9,11,13,17,19(27),20,22,24-dodecaen-12-amine
CID 146645145
2'-phenyl-N,N-bis(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene-14,9'-fluorene]-11-amine
CID 134195004
N-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 177114184
N-(4-tert-butylphenyl)-N-[1-(4-dibenzothiophen-4-ylphenyl)naphthalen-2-yl]-9,9-diphenylfluoren-3-amine
CID 168802490
N-[3-methyl-4-(2-methylphenyl)phenyl]-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene-14,9'-fluorene]-11-amine
CID 122504095
12-N-(4-tert-butylphenyl)-18-N,18-N-diphenyl-12-N-(4-phenylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(4-phenylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N-naphthalen-2-yl-18-N,18-N-diphenyl-12-N-(4-phenylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,18-N,18-N-tris(4-tert-butylphenyl)-12-N-(4-phenylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine
CID 163642963
12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine
CID 171732031
12-N,18-N-dinaphthalen-2-yl-12-N,18-N,15,15-tetraphenyl-26-oxa-10-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
CID 162711990

Frequently Asked Questions

What is the IUPAC name of 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-2-yl-15,15-diphenyl-10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(6-phenylnaphthalen-2-yl)spiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,9'-fluorene]-12,18-diamine?
The IUPAC name of 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-2-yl-15,15-diphenyl-10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(6-phenylnaphthalen-2-yl)spiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,9'-fluorene]-12,18-diamine (CID 159090162) is 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-2-yl-15,15-diphenyl-10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(6-phenylnaphthalen-2-yl)spiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,9'-fluorene]-12,18-diamine.
What is the SMILES notation for 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-2-yl-15,15-diphenyl-10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(6-phenylnaphthalen-2-yl)spiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,9'-fluorene]-12,18-diamine?
The canonical SMILES for 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-2-yl-15,15-diphenyl-10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(6-phenylnaphthalen-2-yl)spiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,9'-fluorene]-12,18-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2sc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4sc5ccccc5c24)C32c3ccccc3-c3ccccc32)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4sc5ccccc5c24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c2sc2ccccc24)C3(c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc(N(c2ccc3ccccc3c2)c2cc3c(c4c2sc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc5ccccc5c4)c4sc5ccccc5c24)C3(c2ccccc2)c2ccccc2)cc1.c1ccc(-c2ccc3cc(N(c4ccccc4)c4cc5c(c6sc7ccccc7c46)-c4c(cc(N(c6ccccc6)c6ccc7cc(-c8ccccc8)ccc7c6)c6c4sc4ccccc46)C54c5ccccc5-c5ccccc54)ccc3c2)cc1.
What is the InChIKey of 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-2-yl-15,15-diphenyl-10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(6-phenylnaphthalen-2-yl)spiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,9'-fluorene]-12,18-diamine?
The InChIKey is KBYOLVLGQJPWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H50N2S2.C77H60N2S2.C77H70N2S2.C77H72N2S2/c1-5-21-51(22-6-1)53-37-39-57-47-61(43-41-55(57)45-53)82(59-25-9-3-10-26-59)71-49-69-77(79-75(71)65-31-15-19-35-73(65)84-79)78-70(81(69)67-33-17-13-29-63(67)64-30-14-18-34-68(64)81)50-72(76-66-32-16-20-36-74(66)85-80(76)78)83(60-27-11-4-12-28-60)62-44-42-56-46-54(38-40-58(56)48-62)52-23-7-2-8-24-52;1-75(2,3)53-35-41-57(42-36-53)78(59-39-33-49-21-13-15-23-51(49)45-59)65-47-63-71(69-61-29-17-19-31-67(61)80-73(65)69)72-64(77(63,55-25-9-7-10-26-55)56-27-11-8-12-28-56)48-66(74-70(72)62-30-18-20-32-68(62)81-74)79(58-43-37-54(38-44-58)76(4,5)6)60-40-34-50-22-14-16-24-52(50)46-60;1-73(2,3)47-29-37-51(38-30-47)78(52-39-31-48(32-40-52)74(4,5)6)63-45-61-69(67-57-23-15-19-27-65(57)80-71(63)67)70-62(77(61)59-25-17-13-21-55(59)56-22-14-18-26-60(56)77)46-64(72-68(70)58-24-16-20-28-66(58)81-72)79(53-41-33-49(34-42-53)75(7,8)9)54-43-35-50(36-44-54)76(10,11)12;1-73(2,3)49-31-39-55(40-32-49)78(56-41-33-50(34-42-56)74(4,5)6)63-47-61-69(71-67(63)59-27-19-21-29-65(59)80-71)70-62(77(61,53-23-15-13-16-24-53)54-25-17-14-18-26-54)48-64(68-60-28-20-22-30-66(60)81-72(68)70)79(57-43-35-51(36-44-57)75(7,8)9)58-45-37-52(38-46-58)76(10,11)12/h1-50H;7-48H,1-6H3;13-46H,1-12H3;13-48H,1-12H3.
What are the key properties of 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-2-yl-15,15-diphenyl-10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(6-phenylnaphthalen-2-yl)spiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,9'-fluorene]-12,18-diamine?
12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-2-yl-15,15-diphenyl-10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(6-phenylnaphthalen-2-yl)spiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,9'-fluorene]-12,18-diamine has a molecular weight of 4370.04 g/mol, XLogP of 91.78, 30 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-2-yl-15,15-diphenyl-10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(6-phenylnaphthalen-2-yl)spiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,9'-fluorene]-12,18-diamine is sourced from PubChem (CID 159090162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).