11-N,19-N-bis(4-tert-butylphenyl)-11-N,19-N-bis(2-methylphenyl)spiro[9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-14,2'-adamantane]-11,19-diamine;7-N,19-N-bis(4-tert-butylphenyl)-7-N,19-N-dinaphthalen-2-ylspiro[3-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-24,2'-adamantane]-7,19-diamine;7-N,19-N-bis(4-fluorophenyl)-7-N,19-N-bis(3-methylphenyl)spiro[16-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene-12,2'-adamantane]-7,19-diamine

C196H174F2N6S3 — CID 163617563

IUPAC11-N,19-N-bis(4-tert-butylphenyl)-11-N,19-N-bis(2-methylphenyl)spiro[9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-14,2'-adamantane]-11,19-diamine;7-N,19-N-bis(4-tert-butylphenyl)-7-N,19-N-dinaphthalen-2-ylspiro[3-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-24,2'-adamantane]-7,19-diamine;7-N,19-N-bis(4-fluorophenyl)-7-N,19-N-bis(3-methylphenyl)spiro[16-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene-12,2'-adamantane]-7,19-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc3ccccc3c2)c2ccc3cc4c(cc3c2)C2(c3c-4ccc4c3sc3ccc(N(c5ccc(C(C)(C)C)cc5)c5ccc6ccccc6c5)cc34)C3CC4CC(C3)CC2C4)cc1.Cc1cccc(N(c2ccc(F)cc2)c2ccc3cc4c(cc3c2)C2(c3cc5sc6cc(N(c7ccc(F)cc7)c7cccc(C)c7)ccc6c5cc3-4)C3CC4CC(C3)CC2C4)c1.Cc1ccccc1N(c1ccc(C(C)(C)C)cc1)c1ccc2cc3c(cc2c1)C1(c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccccc4C)c4sc5ccccc5c4c2-3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C72H64N2S.C66H64N2S.C58H46F2N2S/c1-70(2,3)52-18-25-56(26-19-52)73(58-22-15-46-11-7-9-13-48(46)38-58)60-24-17-50-41-64-62-30-31-63-65-43-61(74(57-27-20-53(21-28-57)71(4,5)6)59-23-16-47-12-8-10-14-49(47)39-59)29-32-67(65)75-69(63)68(62)72(66(64)42-51(50)40-60)54-34-44-33-45(36-54)37-55(72)35-44;1-40-15-9-12-18-57(40)67(50-27-22-46(23-28-50)64(3,4)5)52-26-21-44-37-54-55(38-45(44)36-52)66(48-32-42-31-43(34-48)35-49(66)33-42)56-39-59(63-62(61(54)56)53-17-11-14-20-60(53)69-63)68(58-19-13-10-16-41(58)2)51-29-24-47(25-30-51)65(6,7)8;1-34-5-3-7-46(21-34)61(44-15-10-42(59)11-16-44)48-14-9-38-29-51-52-32-53-50-20-19-49(62(45-17-12-43(60)13-18-45)47-8-4-6-35(2)22-47)31-56(50)63-57(53)33-55(52)58(54(51)30-39(38)28-48)40-24-36-23-37(26-40)27-41(58)25-36/h7-32,38-45,54-55H,33-37H2,1-6H3;9-30,36-39,42-43,48-49H,31-35H2,1-8H3;3-22,28-33,36-37,40-41H,23-27H2,1-2H3
InChIKeyHLGPZWUAOWRMQI-UHFFFAOYSA-N
MW2747.79 g/mol
LogP56.62
Rot. Bonds18

About 11-N,19-N-bis(4-tert-butylphenyl)-11-N,19-N-bis(2-methylphenyl)spiro[9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-14,2'-adamantane]-11,19-diamine;7-N,19-N-bis(4-tert-butylphenyl)-7-N,19-N-dinaphthalen-2-ylspiro[3-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-24,2'-adamantane]-7,19-diamine;7-N,19-N-bis(4-fluorophenyl)-7-N,19-N-bis(3-methylphenyl)spiro[16-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene-12,2'-adamantane]-7,19-diamine

11-N,19-N-bis(4-tert-butylphenyl)-11-N,19-N-bis(2-methylphenyl)spiro[9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-14,2'-adamantane]-11,19-diamine;7-N,19-N-bis(4-tert-butylphenyl)-7-N,19-N-dinaphthalen-2-ylspiro[3-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-24,2'-adamantane]-7,19-diamine;7-N,19-N-bis(4-fluorophenyl)-7-N,19-N-bis(3-methylphenyl)spiro[16-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene-12,2'-adamantane]-7,19-diamine (PubChem CID 163617563) has the molecular formula C196H174F2N6S3 and a molecular weight of 2747.79 g/mol. Its IUPAC name is 11-N,19-N-bis(4-tert-butylphenyl)-11-N,19-N-bis(2-methylphenyl)spiro[9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-14,2'-adamantane]-11,19-diamine;7-N,19-N-bis(4-tert-butylphenyl)-7-N,19-N-dinaphthalen-2-ylspiro[3-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-24,2'-adamantane]-7,19-diamine;7-N,19-N-bis(4-fluorophenyl)-7-N,19-N-bis(3-methylphenyl)spiro[16-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene-12,2'-adamantane]-7,19-diamine.

Molecular Properties

Compound Name11-N,19-N-bis(4-tert-butylphenyl)-11-N,19-N-bis(2-methylphenyl)spiro[9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-14,2'-adamantane]-11,19-diamine;7-N,19-N-bis(4-tert-butylphenyl)-7-N,19-N-dinaphthalen-2-ylspiro[3-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-24,2'-adamantane]-7,19-diamine;7-N,19-N-bis(4-fluorophenyl)-7-N,19-N-bis(3-methylphenyl)spiro[16-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene-12,2'-adamantane]-7,19-diamine
PubChem CID163617563
Molecular FormulaC196H174F2N6S3
Molecular Weight2747.79 g/mol
Exact Mass2745.29
IUPAC Name11-N,19-N-bis(4-tert-butylphenyl)-11-N,19-N-bis(2-methylphenyl)spiro[9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-14,2'-adamantane]-11,19-diamine;7-N,19-N-bis(4-tert-butylphenyl)-7-N,19-N-dinaphthalen-2-ylspiro[3-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-24,2'-adamantane]-7,19-diamine;7-N,19-N-bis(4-fluorophenyl)-7-N,19-N-bis(3-methylphenyl)spiro[16-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene-12,2'-adamantane]-7,19-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc3ccccc3c2)c2ccc3cc4c(cc3c2)C2(c3c-4ccc4c3sc3ccc(N(c5ccc(C(C)(C)C)cc5)c5ccc6ccccc6c5)cc34)C3CC4CC(C3)CC2C4)cc1.Cc1cccc(N(c2ccc(F)cc2)c2ccc3cc4c(cc3c2)C2(c3cc5sc6cc(N(c7ccc(F)cc7)c7cccc(C)c7)ccc6c5cc3-4)C3CC4CC(C3)CC2C4)c1.Cc1ccccc1N(c1ccc(C(C)(C)C)cc1)c1ccc2cc3c(cc2c1)C1(c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccccc4C)c4sc5ccccc5c4c2-3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C72H64N2S.C66H64N2S.C58H46F2N2S/c1-70(2,3)52-18-25-56(26-19-52)73(58-22-15-46-11-7-9-13-48(46)38-58)60-24-17-50-41-64-62-30-31-63-65-43-61(74(57-27-20-53(21-28-57)71(4,5)6)59-23-16-47-12-8-10-14-49(47)39-59)29-32-67(65)75-69(63)68(62)72(66(64)42-51(50)40-60)54-34-44-33-45(36-54)37-55(72)35-44;1-40-15-9-12-18-57(40)67(50-27-22-46(23-28-50)64(3,4)5)52-26-21-44-37-54-55(38-45(44)36-52)66(48-32-42-31-43(34-48)35-49(66)33-42)56-39-59(63-62(61(54)56)53-17-11-14-20-60(53)69-63)68(58-19-13-10-16-41(58)2)51-29-24-47(25-30-51)65(6,7)8;1-34-5-3-7-46(21-34)61(44-15-10-42(59)11-16-44)48-14-9-38-29-51-52-32-53-50-20-19-49(62(45-17-12-43(60)13-18-45)47-8-4-6-35(2)22-47)31-56(50)63-57(53)33-55(52)58(54(51)30-39(38)28-48)40-24-36-23-37(26-40)27-41(58)25-36/h7-32,38-45,54-55H,33-37H2,1-6H3;9-30,36-39,42-43,48-49H,31-35H2,1-8H3;3-22,28-33,36-37,40-41H,23-27H2,1-2H3
InChIKeyHLGPZWUAOWRMQI-UHFFFAOYSA-N
XLogP56.62
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms207
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002747.79
LogP ≤ 556.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 11-N,19-N-bis(4-tert-butylphenyl)-11-N,19-N-bis(2-methylphenyl)spiro[9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-14,2'-adamantane]-11,19-diamine;7-N,19-N-bis(4-tert-butylphenyl)-7-N,19-N-dinaphthalen-2-ylspiro[3-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-24,2'-adamantane]-7,19-diamine;7-N,19-N-bis(4-fluorophenyl)-7-N,19-N-bis(3-methylphenyl)spiro[16-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene-12,2'-adamantane]-7,19-diamine with MolForge

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Related Compounds

12-N,22-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[10,25-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2,4,6,8,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine
CID 162698561
12-N,22-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,22-N-bis(3-phenylphenyl)spiro[10,25-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2,4,6,8,11,13,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-12,22-diamine;12-N,18-N-bis(3-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-2-yl)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-15,2'-adamantane]-12,18-diamine;12-N,21-N-bis(4-cyclohexylphenyl)-12-N,21-N-bis(4-methylphenyl)spiro[10,24-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2,4,6,8,11,13,17(25),18(23),19,21,26-dodecaene-15,2'-adamantane]-12,21-diamine
CID 163689670
7-N',16-N'-bis(4-tert-butylphenyl)-7-N',16-N'-di(dibenzofuran-1-yl)spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-7',16'-diamine
CID 162698449
8-N,22-N-bis(4-tert-butylphenyl)-8-N,22-N-di(dibenzofuran-3-yl)spiro[11,25-dithiaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2(14),3,5(10),6,8,12,17,19(24),20,22,26-dodecaene-15,2'-adamantane]-8,22-diamine
CID 162698368
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
6-N-(4-fluorophenyl)-1-N,1-N-bis(2-methylphenyl)-6-N-spiro[adamantane-2,9'-fluorene]-2'-ylpyrene-1,6-diamine
CID 166050309
N,N-diphenylspiro[adamantane-2,9'-fluorene]-3'-amine;N-naphthalen-1-yl-N-phenylspiro[adamantane-2,9'-fluorene]-3'-amine;N-naphthalen-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-3'-amine;N-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzofuran-3-amine;N-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophen-3-amine
CID 163764873
CID 163791321
CID 163791321
N-(4-dibenzothiophen-2-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-fluorene]-3'-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-naphthalen-2-ylspiro[adamantane-2,9'-fluorene]-3'-amine;methane;N-naphthalen-2-yl-N-(3-naphthalen-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 163650615
25,25-ditert-butyl-5-N,20-N-di(dibenzothiophen-2-yl)-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine
CID 121431022
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(3-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine;N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 163601569
N-(4-dibenzothiophen-2-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 161287905

Frequently Asked Questions

What is the IUPAC name of 11-N,19-N-bis(4-tert-butylphenyl)-11-N,19-N-bis(2-methylphenyl)spiro[9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-14,2'-adamantane]-11,19-diamine;7-N,19-N-bis(4-tert-butylphenyl)-7-N,19-N-dinaphthalen-2-ylspiro[3-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-24,2'-adamantane]-7,19-diamine;7-N,19-N-bis(4-fluorophenyl)-7-N,19-N-bis(3-methylphenyl)spiro[16-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene-12,2'-adamantane]-7,19-diamine?
The IUPAC name of 11-N,19-N-bis(4-tert-butylphenyl)-11-N,19-N-bis(2-methylphenyl)spiro[9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-14,2'-adamantane]-11,19-diamine;7-N,19-N-bis(4-tert-butylphenyl)-7-N,19-N-dinaphthalen-2-ylspiro[3-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-24,2'-adamantane]-7,19-diamine;7-N,19-N-bis(4-fluorophenyl)-7-N,19-N-bis(3-methylphenyl)spiro[16-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene-12,2'-adamantane]-7,19-diamine (CID 163617563) is 11-N,19-N-bis(4-tert-butylphenyl)-11-N,19-N-bis(2-methylphenyl)spiro[9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-14,2'-adamantane]-11,19-diamine;7-N,19-N-bis(4-tert-butylphenyl)-7-N,19-N-dinaphthalen-2-ylspiro[3-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-24,2'-adamantane]-7,19-diamine;7-N,19-N-bis(4-fluorophenyl)-7-N,19-N-bis(3-methylphenyl)spiro[16-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene-12,2'-adamantane]-7,19-diamine.
What is the SMILES notation for 11-N,19-N-bis(4-tert-butylphenyl)-11-N,19-N-bis(2-methylphenyl)spiro[9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-14,2'-adamantane]-11,19-diamine;7-N,19-N-bis(4-tert-butylphenyl)-7-N,19-N-dinaphthalen-2-ylspiro[3-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-24,2'-adamantane]-7,19-diamine;7-N,19-N-bis(4-fluorophenyl)-7-N,19-N-bis(3-methylphenyl)spiro[16-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene-12,2'-adamantane]-7,19-diamine?
The canonical SMILES for 11-N,19-N-bis(4-tert-butylphenyl)-11-N,19-N-bis(2-methylphenyl)spiro[9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-14,2'-adamantane]-11,19-diamine;7-N,19-N-bis(4-tert-butylphenyl)-7-N,19-N-dinaphthalen-2-ylspiro[3-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-24,2'-adamantane]-7,19-diamine;7-N,19-N-bis(4-fluorophenyl)-7-N,19-N-bis(3-methylphenyl)spiro[16-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene-12,2'-adamantane]-7,19-diamine is CC(C)(C)c1ccc(N(c2ccc3ccccc3c2)c2ccc3cc4c(cc3c2)C2(c3c-4ccc4c3sc3ccc(N(c5ccc(C(C)(C)C)cc5)c5ccc6ccccc6c5)cc34)C3CC4CC(C3)CC2C4)cc1.Cc1cccc(N(c2ccc(F)cc2)c2ccc3cc4c(cc3c2)C2(c3cc5sc6cc(N(c7ccc(F)cc7)c7cccc(C)c7)ccc6c5cc3-4)C3CC4CC(C3)CC2C4)c1.Cc1ccccc1N(c1ccc(C(C)(C)C)cc1)c1ccc2cc3c(cc2c1)C1(c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccccc4C)c4sc5ccccc5c4c2-3)C2CC3CC(C2)CC1C3.
What is the InChIKey of 11-N,19-N-bis(4-tert-butylphenyl)-11-N,19-N-bis(2-methylphenyl)spiro[9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-14,2'-adamantane]-11,19-diamine;7-N,19-N-bis(4-tert-butylphenyl)-7-N,19-N-dinaphthalen-2-ylspiro[3-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-24,2'-adamantane]-7,19-diamine;7-N,19-N-bis(4-fluorophenyl)-7-N,19-N-bis(3-methylphenyl)spiro[16-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene-12,2'-adamantane]-7,19-diamine?
The InChIKey is HLGPZWUAOWRMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H64N2S.C66H64N2S.C58H46F2N2S/c1-70(2,3)52-18-25-56(26-19-52)73(58-22-15-46-11-7-9-13-48(46)38-58)60-24-17-50-41-64-62-30-31-63-65-43-61(74(57-27-20-53(21-28-57)71(4,5)6)59-23-16-47-12-8-10-14-49(47)39-59)29-32-67(65)75-69(63)68(62)72(66(64)42-51(50)40-60)54-34-44-33-45(36-54)37-55(72)35-44;1-40-15-9-12-18-57(40)67(50-27-22-46(23-28-50)64(3,4)5)52-26-21-44-37-54-55(38-45(44)36-52)66(48-32-42-31-43(34-48)35-49(66)33-42)56-39-59(63-62(61(54)56)53-17-11-14-20-60(53)69-63)68(58-19-13-10-16-41(58)2)51-29-24-47(25-30-51)65(6,7)8;1-34-5-3-7-46(21-34)61(44-15-10-42(59)11-16-44)48-14-9-38-29-51-52-32-53-50-20-19-49(62(45-17-12-43(60)13-18-45)47-8-4-6-35(2)22-47)31-56(50)63-57(53)33-55(52)58(54(51)30-39(38)28-48)40-24-36-23-37(26-40)27-41(58)25-36/h7-32,38-45,54-55H,33-37H2,1-6H3;9-30,36-39,42-43,48-49H,31-35H2,1-8H3;3-22,28-33,36-37,40-41H,23-27H2,1-2H3.
What are the key properties of 11-N,19-N-bis(4-tert-butylphenyl)-11-N,19-N-bis(2-methylphenyl)spiro[9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-14,2'-adamantane]-11,19-diamine;7-N,19-N-bis(4-tert-butylphenyl)-7-N,19-N-dinaphthalen-2-ylspiro[3-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-24,2'-adamantane]-7,19-diamine;7-N,19-N-bis(4-fluorophenyl)-7-N,19-N-bis(3-methylphenyl)spiro[16-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene-12,2'-adamantane]-7,19-diamine?
11-N,19-N-bis(4-tert-butylphenyl)-11-N,19-N-bis(2-methylphenyl)spiro[9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-14,2'-adamantane]-11,19-diamine;7-N,19-N-bis(4-tert-butylphenyl)-7-N,19-N-dinaphthalen-2-ylspiro[3-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-24,2'-adamantane]-7,19-diamine;7-N,19-N-bis(4-fluorophenyl)-7-N,19-N-bis(3-methylphenyl)spiro[16-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene-12,2'-adamantane]-7,19-diamine has a molecular weight of 2747.79 g/mol, XLogP of 56.62, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-N,19-N-bis(4-tert-butylphenyl)-11-N,19-N-bis(2-methylphenyl)spiro[9-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1,3,5,7,10,12,15(24),16,18,20,22-undecaene-14,2'-adamantane]-11,19-diamine;7-N,19-N-bis(4-tert-butylphenyl)-7-N,19-N-dinaphthalen-2-ylspiro[3-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene-24,2'-adamantane]-7,19-diamine;7-N,19-N-bis(4-fluorophenyl)-7-N,19-N-bis(3-methylphenyl)spiro[16-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene-12,2'-adamantane]-7,19-diamine is sourced from PubChem (CID 163617563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).