9,14,32-tritert-butyl-7-(9-phenylcarbazol-3-yl)-28-thia-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2(19),3,6(11),7,9,12(35),13,15,17,21(29),22,24,26,30,32-hexadecaene

C62H51N3S — CID 177285819

IUPAC9,14,32-tritert-butyl-7-(9-phenylcarbazol-3-yl)-28-thia-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2(19),3,6(11),7,9,12(35),13,15,17,21(29),22,24,26,30,32-hexadecaene
SMILESCC(C)(C)c1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2c(c1)c1cc(C(C)(C)C)cc3c4cc5c(cc4n2c31)c1cc(C(C)(C)C)cc2c3sc4ccccc4c3n5c12
InChIInChI=1S/C62H51N3S/c1-60(2,3)35-26-41(34-23-24-51-42(25-34)39-19-13-15-21-50(39)63(51)38-17-11-10-12-18-38)55-47(29-35)48-30-36(61(4,5)6)27-45-43-33-53-44(32-52(43)64(55)56(45)48)46-28-37(62(7,8)9)31-49-57(46)65(53)58-40-20-14-16-22-54(40)66-59(49)58/h10-33H,1-9H3
InChIKeyLGBBRGMHOVCNRA-UHFFFAOYSA-N
MW870.18 g/mol
LogP17.86
Rot. Bonds2

About 9,14,32-tritert-butyl-7-(9-phenylcarbazol-3-yl)-28-thia-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2(19),3,6(11),7,9,12(35),13,15,17,21(29),22,24,26,30,32-hexadecaene

9,14,32-tritert-butyl-7-(9-phenylcarbazol-3-yl)-28-thia-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2(19),3,6(11),7,9,12(35),13,15,17,21(29),22,24,26,30,32-hexadecaene (PubChem CID 177285819) has the molecular formula C62H51N3S and a molecular weight of 870.18 g/mol. Its IUPAC name is 9,14,32-tritert-butyl-7-(9-phenylcarbazol-3-yl)-28-thia-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2(19),3,6(11),7,9,12(35),13,15,17,21(29),22,24,26,30,32-hexadecaene.

Molecular Properties

Compound Name9,14,32-tritert-butyl-7-(9-phenylcarbazol-3-yl)-28-thia-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2(19),3,6(11),7,9,12(35),13,15,17,21(29),22,24,26,30,32-hexadecaene
PubChem CID177285819
Molecular FormulaC62H51N3S
Molecular Weight870.18 g/mol
Exact Mass869.38
IUPAC Name9,14,32-tritert-butyl-7-(9-phenylcarbazol-3-yl)-28-thia-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2(19),3,6(11),7,9,12(35),13,15,17,21(29),22,24,26,30,32-hexadecaene
SMILESCC(C)(C)c1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2c(c1)c1cc(C(C)(C)C)cc3c4cc5c(cc4n2c31)c1cc(C(C)(C)C)cc2c3sc4ccccc4c3n5c12
InChIInChI=1S/C62H51N3S/c1-60(2,3)35-26-41(34-23-24-51-42(25-34)39-19-13-15-21-50(39)63(51)38-17-11-10-12-18-38)55-47(29-35)48-30-36(61(4,5)6)27-45-43-33-53-44(32-52(43)64(55)56(45)48)46-28-37(62(7,8)9)31-49-57(46)65(53)58-40-20-14-16-22-54(40)66-59(49)58/h10-33H,1-9H3
InChIKeyLGBBRGMHOVCNRA-UHFFFAOYSA-N
XLogP17.86
TPSA13.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.18
LogP ≤ 517.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9,14,32-tritert-butyl-7-(9-phenylcarbazol-3-yl)-28-thia-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2(19),3,6(11),7,9,12(35),13,15,17,21(29),22,24,26,30,32-hexadecaene with MolForge

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Related Compounds

8,13,32-tritert-butyl-6-(9-phenylcarbazol-3-yl)-22-thia-4,20-diazadecacyclo[18.13.1.14,11.02,19.03,16.05,10.021,29.023,28.030,34.015,35]pentatriaconta-1(33),2(19),3(16),5(10),6,8,11,13,15(35),17,21(29),23,25,27,30(34),31-hexadecaene
CID 177285858
9,14-ditert-butyl-7,22-bis(9-phenylcarbazol-3-yl)-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.024,29.031,39.033,38.016,40]tetraconta-1(39),2(19),3,6(11),7,9,12(40),13,15,17,21(30),22,24,26,28,31,33,35,37-nonadecaene
CID 169056763
9,14-ditert-butyl-7-(9-phenylcarbazol-3-yl)-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31(39),32,34,36-nonadecaene
CID 169055845
9,14,22-tritert-butyl-7-(9-phenylcarbazol-3-yl)-26-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.027,32.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),27,29,31-hexadecaene
CID 177285826
15,37-ditert-butyl-17,26-bis(9-phenylcarbazol-3-yl)-19,24-diazaundecacyclo[22.14.1.14,12.02,23.03,20.05,10.013,18.025,34.028,33.035,39.019,40]tetraconta-1(38),2(23),3(20),4(40),5,7,9,11,13(18),14,16,21,25(34),26,28,30,32,35(39),36-nonadecaene
CID 169056007
6,11-ditert-butyl-13,22-bis(9-phenylcarbazol-3-yl)-15,20-diazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.024,29.031,39.033,38.015,40]tetraconta-1(39),2(19),3(16),4,6,8(40),9(14),10,12,17,21(30),22,24,26,28,31,33,35,37-nonadecaene
CID 169056555
6,37-ditert-butyl-17-(9-phenylcarbazol-3-yl)-19,24-diazaundecacyclo[22.14.1.14,8.02,23.03,20.09,18.010,15.025,34.027,32.035,39.019,40]tetraconta-1(38),2(23),3(20),4,6,8(40),9(18),10,12,14,16,21,25,27,29,31,33,35(39),36-nonadecaene
CID 169056082
9,14,33-tritert-butyl-7,22-bis(9-phenylcarbazol-3-yl)-3,5,20-triazadecacyclo[18.14.1.15,12.02,19.04,17.06,11.021,30.023,28.031,35.016,36]hexatriaconta-1(34),2(19),3,6(11),7,9,12(36),13,15,17,21,23,25,27,29,31(35),32-heptadecaene
CID 169056255
9,14,22-tris(3,5-ditert-butylphenyl)-7-(9-phenylcarbazol-3-yl)-26-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.027,32.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),27,29,31-hexadecaene
CID 177285972
15,28-ditert-butyl-17,26-bis(9-phenylcarbazol-3-yl)-19,21,24-triazaundecacyclo[22.14.1.14,12.02,23.03,20.05,10.013,18.025,30.031,39.033,38.019,40]tetraconta-1(39),2,4(40),5,7,9,11,13(18),14,16,20,22,25(30),26,28,31,33,35,37-nonadecaene
CID 169056882
9,14-ditert-butyl-7-(9-phenylcarbazol-3-yl)-3,5,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.033,38.016,40]tetraconta-1(39),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31,33,35,37-nonadecaene
CID 169057278
12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 167193410

Frequently Asked Questions

What is the IUPAC name of 9,14,32-tritert-butyl-7-(9-phenylcarbazol-3-yl)-28-thia-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2(19),3,6(11),7,9,12(35),13,15,17,21(29),22,24,26,30,32-hexadecaene?
The IUPAC name of 9,14,32-tritert-butyl-7-(9-phenylcarbazol-3-yl)-28-thia-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2(19),3,6(11),7,9,12(35),13,15,17,21(29),22,24,26,30,32-hexadecaene (CID 177285819) is 9,14,32-tritert-butyl-7-(9-phenylcarbazol-3-yl)-28-thia-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2(19),3,6(11),7,9,12(35),13,15,17,21(29),22,24,26,30,32-hexadecaene.
What is the SMILES notation for 9,14,32-tritert-butyl-7-(9-phenylcarbazol-3-yl)-28-thia-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2(19),3,6(11),7,9,12(35),13,15,17,21(29),22,24,26,30,32-hexadecaene?
The canonical SMILES for 9,14,32-tritert-butyl-7-(9-phenylcarbazol-3-yl)-28-thia-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2(19),3,6(11),7,9,12(35),13,15,17,21(29),22,24,26,30,32-hexadecaene is CC(C)(C)c1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2c(c1)c1cc(C(C)(C)C)cc3c4cc5c(cc4n2c31)c1cc(C(C)(C)C)cc2c3sc4ccccc4c3n5c12.
What is the InChIKey of 9,14,32-tritert-butyl-7-(9-phenylcarbazol-3-yl)-28-thia-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2(19),3,6(11),7,9,12(35),13,15,17,21(29),22,24,26,30,32-hexadecaene?
The InChIKey is LGBBRGMHOVCNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H51N3S/c1-60(2,3)35-26-41(34-23-24-51-42(25-34)39-19-13-15-21-50(39)63(51)38-17-11-10-12-18-38)55-47(29-35)48-30-36(61(4,5)6)27-45-43-33-53-44(32-52(43)64(55)56(45)48)46-28-37(62(7,8)9)31-49-57(46)65(53)58-40-20-14-16-22-54(40)66-59(49)58/h10-33H,1-9H3.
What are the key properties of 9,14,32-tritert-butyl-7-(9-phenylcarbazol-3-yl)-28-thia-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2(19),3,6(11),7,9,12(35),13,15,17,21(29),22,24,26,30,32-hexadecaene?
9,14,32-tritert-butyl-7-(9-phenylcarbazol-3-yl)-28-thia-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2(19),3,6(11),7,9,12(35),13,15,17,21(29),22,24,26,30,32-hexadecaene has a molecular weight of 870.18 g/mol, XLogP of 17.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14,32-tritert-butyl-7-(9-phenylcarbazol-3-yl)-28-thia-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2(19),3,6(11),7,9,12(35),13,15,17,21(29),22,24,26,30,32-hexadecaene is sourced from PubChem (CID 177285819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).