12-N,21-N-bis(4-tert-butylphenyl)-12-N,21-N-diphenylspiro[4-oxa-24-thiaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2,5,7,9,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-tricyclo[4.3.1.13,8]undecane]-12,21-diamine;12-N,22-N-di(dibenzofuran-3-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[4-oxa-25-thiaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2,5,7,9,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[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-15,2'-adamantane]-12,18-diamine

C219H170N6O5S3 — CID 163809941

About 12-N,21-N-bis(4-tert-butylphenyl)-12-N,21-N-diphenylspiro[4-oxa-24-thiaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2,5,7,9,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-tricyclo[4.3.1.13,8]undecane]-12,21-diamine;12-N,22-N-di(dibenzofuran-3-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[4-oxa-25-thiaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2,5,7,9,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[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-15,2'-adamantane]-12,18-diamine

12-N,21-N-bis(4-tert-butylphenyl)-12-N,21-N-diphenylspiro[4-oxa-24-thiaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2,5,7,9,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-tricyclo[4.3.1.13,8]undecane]-12,21-diamine;12-N,22-N-di(dibenzofuran-3-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[4-oxa-25-thiaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2,5,7,9,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[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-15,2'-adamantane]-12,18-diamine (PubChem CID 163809941) has the molecular formula C219H170N6O5S3 and a molecular weight of 3062.01 g/mol. Its IUPAC name is 12-N,21-N-bis(4-tert-butylphenyl)-12-N,21-N-diphenylspiro[4-oxa-24-thiaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2,5,7,9,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-tricyclo[4.3.1.13,8]undecane]-12,21-diamine;12-N,22-N-di(dibenzofuran-3-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[4-oxa-25-thiaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2,5,7,9,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[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-15,2'-adamantane]-12,18-diamine.

Molecular Properties

• Compound Name: 12-N,21-N-bis(4-tert-butylphenyl)-12-N,21-N-diphenylspiro[4-oxa-24-thiaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2,5,7,9,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-tricyclo[4.3.1.13,8]undecane]-12,21-diamine;12-N,22-N-di(dibenzofuran-3-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[4-oxa-25-thiaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2,5,7,9,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[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-15,2'-adamantane]-12,18-diamine
• PubChem CID: 163809941
• Molecular Formula: C219H170N6O5S3
• Molecular Weight: 3062.01 g/mol
• Exact Mass: 3059.24
• IUPAC Name: 12-N,21-N-bis(4-tert-butylphenyl)-12-N,21-N-diphenylspiro[4-oxa-24-thiaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2,5,7,9,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-tricyclo[4.3.1.13,8]undecane]-12,21-diamine;12-N,22-N-di(dibenzofuran-3-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[4-oxa-25-thiaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2,5,7,9,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[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-15,2'-adamantane]-12,18-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)sc2ccc4c(c23)C2(c3cc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)c5c(oc6ccccc65)c3-4)C3CCC4CC(C3)CC2C4)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3cc4c(c5oc6ccccc6c35)-c3c(cc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)c5c3sc3ccccc35)C43C4CC5CC(C4)CC3C5)cc2)cc1.c1ccc(-c2cccc(N(c3ccc4c(c3)oc3ccccc34)c3ccc4c(c3)sc3cc5c(cc34)C3(c4cc(N(c6cccc(-c7ccccc7)c6)c6ccc7c(c6)oc6ccccc67)c6c(oc7ccccc76)c4-5)C4CC5CC(C4)CC3C5)c2)cc1
• InChI: InChI=1S/C82H56N2O3S.C70H52N2OS.C67H62N2OS/c1-3-15-50(16-4-1)52-19-13-21-56(40-52)83(58-29-32-63-61-23-7-10-26-72(61)85-75(63)42-58)60-31-34-65-67-45-69-68(46-78(67)88-77(65)44-60)79-70(82(69)54-36-48-35-49(38-54)39-55(82)37-48)47-71(80-66-25-9-12-28-74(66)87-81(79)80)84(57-22-14-20-53(41-57)51-17-5-2-6-18-51)59-30-33-64-62-24-8-11-27-73(62)86-76(64)43-59;1-5-17-46(18-6-1)48-29-33-54(34-30-48)71(52-21-9-3-10-22-52)60-42-58-66(68-64(60)56-25-13-15-27-62(56)73-68)67-59(70(58)50-38-44-37-45(40-50)41-51(70)39-44)43-61(65-57-26-14-16-28-63(57)74-69(65)67)72(53-23-11-4-12-24-53)55-35-31-49(32-36-55)47-19-7-2-8-20-47;1-65(2,3)43-23-27-49(28-24-43)68(47-15-9-7-10-16-47)51-31-32-53-59(39-51)71-58-34-33-54-60-55(67(63(54)62(53)58)45-22-21-41-35-42(37-45)38-46(67)36-41)40-56(61-52-19-13-14-20-57(52)70-64(60)61)69(48-17-11-8-12-18-48)50-29-25-44(26-30-50)66(4,5)6/h1-34,40-49,54-55H,35-39H2;1-36,42-45,50-51H,37-41H2;7-20,23-34,39-42,45-46H,21-22,35-38H2,1-6H3
• InChIKey: NMIWESUNRZEXTG-UHFFFAOYSA-N
• XLogP: 63.30
• TPSA: 85.14 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 233
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3062.01
LogP ≤ 5	63.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 12-N,21-N-bis(4-tert-butylphenyl)-12-N,21-N-diphenylspiro[4-oxa-24-thiaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2,5,7,9,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-tricyclo[4.3.1.13,8]undecane]-12,21-diamine;12-N,22-N-di(dibenzofuran-3-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[4-oxa-25-thiaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2,5,7,9,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[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-15,2'-adamantane]-12,18-diamine?

The IUPAC name of 12-N,21-N-bis(4-tert-butylphenyl)-12-N,21-N-diphenylspiro[4-oxa-24-thiaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2,5,7,9,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-tricyclo[4.3.1.13,8]undecane]-12,21-diamine;12-N,22-N-di(dibenzofuran-3-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[4-oxa-25-thiaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2,5,7,9,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[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-15,2'-adamantane]-12,18-diamine (CID 163809941) is 12-N,21-N-bis(4-tert-butylphenyl)-12-N,21-N-diphenylspiro[4-oxa-24-thiaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2,5,7,9,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-tricyclo[4.3.1.13,8]undecane]-12,21-diamine;12-N,22-N-di(dibenzofuran-3-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[4-oxa-25-thiaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2,5,7,9,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[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-15,2'-adamantane]-12,18-diamine.

What is the SMILES notation for 12-N,21-N-bis(4-tert-butylphenyl)-12-N,21-N-diphenylspiro[4-oxa-24-thiaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2,5,7,9,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-tricyclo[4.3.1.13,8]undecane]-12,21-diamine;12-N,22-N-di(dibenzofuran-3-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[4-oxa-25-thiaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2,5,7,9,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[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-15,2'-adamantane]-12,18-diamine?

The canonical SMILES for 12-N,21-N-bis(4-tert-butylphenyl)-12-N,21-N-diphenylspiro[4-oxa-24-thiaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2,5,7,9,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-tricyclo[4.3.1.13,8]undecane]-12,21-diamine;12-N,22-N-di(dibenzofuran-3-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[4-oxa-25-thiaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2,5,7,9,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[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-15,2'-adamantane]-12,18-diamine is CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)sc2ccc4c(c23)C2(c3cc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)c5c(oc6ccccc65)c3-4)C3CCC4CC(C3)CC2C4)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3cc4c(c5oc6ccccc6c35)-c3c(cc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)c5c3sc3ccccc35)C43C4CC5CC(C4)CC3C5)cc2)cc1.c1ccc(-c2cccc(N(c3ccc4c(c3)oc3ccccc34)c3ccc4c(c3)sc3cc5c(cc34)C3(c4cc(N(c6cccc(-c7ccccc7)c6)c6ccc7c(c6)oc6ccccc67)c6c(oc7ccccc76)c4-5)C4CC5CC(C4)CC3C5)c2)cc1.

What is the InChIKey of 12-N,21-N-bis(4-tert-butylphenyl)-12-N,21-N-diphenylspiro[4-oxa-24-thiaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2,5,7,9,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-tricyclo[4.3.1.13,8]undecane]-12,21-diamine;12-N,22-N-di(dibenzofuran-3-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[4-oxa-25-thiaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2,5,7,9,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[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-15,2'-adamantane]-12,18-diamine?

The InChIKey is NMIWESUNRZEXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H56N2O3S.C70H52N2OS.C67H62N2OS/c1-3-15-50(16-4-1)52-19-13-21-56(40-52)83(58-29-32-63-61-23-7-10-26-72(61)85-75(63)42-58)60-31-34-65-67-45-69-68(46-78(67)88-77(65)44-60)79-70(82(69)54-36-48-35-49(38-54)39-55(82)37-48)47-71(80-66-25-9-12-28-74(66)87-81(79)80)84(57-22-14-20-53(41-57)51-17-5-2-6-18-51)59-30-33-64-62-24-8-11-27-73(62)86-76(64)43-59;1-5-17-46(18-6-1)48-29-33-54(34-30-48)71(52-21-9-3-10-22-52)60-42-58-66(68-64(60)56-25-13-15-27-62(56)73-68)67-59(70(58)50-38-44-37-45(40-50)41-51(70)39-44)43-61(65-57-26-14-16-28-63(57)74-69(65)67)72(53-23-11-4-12-24-53)55-35-31-49(32-36-55)47-19-7-2-8-20-47;1-65(2,3)43-23-27-49(28-24-43)68(47-15-9-7-10-16-47)51-31-32-53-59(39-51)71-58-34-33-54-60-55(67(63(54)62(53)58)45-22-21-41-35-42(37-45)38-46(67)36-41)40-56(61-52-19-13-14-20-57(52)70-64(60)61)69(48-17-11-8-12-18-48)50-29-25-44(26-30-50)66(4,5)6/h1-34,40-49,54-55H,35-39H2;1-36,42-45,50-51H,37-41H2;7-20,23-34,39-42,45-46H,21-22,35-38H2,1-6H3.

What are the key properties of 12-N,21-N-bis(4-tert-butylphenyl)-12-N,21-N-diphenylspiro[4-oxa-24-thiaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2,5,7,9,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-tricyclo[4.3.1.13,8]undecane]-12,21-diamine;12-N,22-N-di(dibenzofuran-3-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[4-oxa-25-thiaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2,5,7,9,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[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-15,2'-adamantane]-12,18-diamine?

12-N,21-N-bis(4-tert-butylphenyl)-12-N,21-N-diphenylspiro[4-oxa-24-thiaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2,5,7,9,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-tricyclo[4.3.1.13,8]undecane]-12,21-diamine;12-N,22-N-di(dibenzofuran-3-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[4-oxa-25-thiaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2,5,7,9,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[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-15,2'-adamantane]-12,18-diamine has a molecular weight of 3062.01 g/mol, XLogP of 63.30, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N,21-N-bis(4-tert-butylphenyl)-12-N,21-N-diphenylspiro[4-oxa-24-thiaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2,5,7,9,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-tricyclo[4.3.1.13,8]undecane]-12,21-diamine;12-N,22-N-di(dibenzofuran-3-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[4-oxa-25-thiaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2,5,7,9,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(4-phenylphenyl)spiro[4-oxa-26-thiaheptacyclo[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-15,2'-adamantane]-12,18-diamine is sourced from PubChem (CID 163809941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).