14-(9-phenylcarbazol-3-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7(18),8,10,12(17),13,15-octaene

C34H20N2S — CID 163298334

IUPAC14-(9-phenylcarbazol-3-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7(18),8,10,12(17),13,15-octaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cccc6c7ccsc7n5c46)ccc32)cc1
InChIInChI=1S/C34H20N2S/c1-2-7-23(8-3-1)35-30-12-5-4-9-24(30)28-19-21(13-15-31(28)35)22-14-16-32-29(20-22)26-11-6-10-25-27-17-18-37-34(27)36(32)33(25)26/h1-20H
InChIKeyMDXOXVCXPDXGDK-UHFFFAOYSA-N
MW488.62 g/mol
LogP9.66
Rot. Bonds2

About 14-(9-phenylcarbazol-3-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7(18),8,10,12(17),13,15-octaene

14-(9-phenylcarbazol-3-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7(18),8,10,12(17),13,15-octaene (PubChem CID 163298334) has the molecular formula C34H20N2S and a molecular weight of 488.62 g/mol. Its IUPAC name is 14-(9-phenylcarbazol-3-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7(18),8,10,12(17),13,15-octaene.

Molecular Properties

Compound Name14-(9-phenylcarbazol-3-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7(18),8,10,12(17),13,15-octaene
PubChem CID163298334
Molecular FormulaC34H20N2S
Molecular Weight488.62 g/mol
Exact Mass488.13
IUPAC Name14-(9-phenylcarbazol-3-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7(18),8,10,12(17),13,15-octaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cccc6c7ccsc7n5c46)ccc32)cc1
InChIInChI=1S/C34H20N2S/c1-2-7-23(8-3-1)35-30-12-5-4-9-24(30)28-19-21(13-15-31(28)35)22-14-16-32-29(20-22)26-11-6-10-25-27-17-18-37-34(27)36(32)33(25)26/h1-20H
InChIKeyMDXOXVCXPDXGDK-UHFFFAOYSA-N
XLogP9.66
TPSA9.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 14-(9-phenylcarbazol-3-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7(18),8,10,12(17),13,15-octaene with MolForge

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Related Compounds

2-[3-(3-phenylcarbazol-9-yl)phenyl]-8-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]dibenzothiophene 5,5-dioxide
CID 138690757
10-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118517626
9-(9-phenylcarbazol-3-yl)-5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaene
CID 163298508
10-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118186364
4-[9-phenyl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;4-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[9-phenyl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;10-[9-phenyl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;10-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 157089999
4-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 118422800
16-(9-phenylcarbazol-3-yl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2,4,6,8,10,13(18),14,16,19,21-undecaene
CID 153449380
4-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 118179751
4-[3-[3-[3-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 118179746
3-(3,6-diphenylcarbazol-9-yl)-6-[3-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)phenyl]benzene-1,2,4,5-tetracarbonitrile
CID 138690738
4-[3-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 118179732
26-phenyl-18-(26-phenyl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaen-18-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene
CID 167209820

Frequently Asked Questions

What is the IUPAC name of 14-(9-phenylcarbazol-3-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7(18),8,10,12(17),13,15-octaene?
The IUPAC name of 14-(9-phenylcarbazol-3-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7(18),8,10,12(17),13,15-octaene (CID 163298334) is 14-(9-phenylcarbazol-3-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7(18),8,10,12(17),13,15-octaene.
What is the SMILES notation for 14-(9-phenylcarbazol-3-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7(18),8,10,12(17),13,15-octaene?
The canonical SMILES for 14-(9-phenylcarbazol-3-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7(18),8,10,12(17),13,15-octaene is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cccc6c7ccsc7n5c46)ccc32)cc1.
What is the InChIKey of 14-(9-phenylcarbazol-3-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7(18),8,10,12(17),13,15-octaene?
The InChIKey is MDXOXVCXPDXGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2S/c1-2-7-23(8-3-1)35-30-12-5-4-9-24(30)28-19-21(13-15-31(28)35)22-14-16-32-29(20-22)26-11-6-10-25-27-17-18-37-34(27)36(32)33(25)26/h1-20H.
What are the key properties of 14-(9-phenylcarbazol-3-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7(18),8,10,12(17),13,15-octaene?
14-(9-phenylcarbazol-3-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7(18),8,10,12(17),13,15-octaene has a molecular weight of 488.62 g/mol, XLogP of 9.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(9-phenylcarbazol-3-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7(18),8,10,12(17),13,15-octaene is sourced from PubChem (CID 163298334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).