(1S)-6-carbazol-9-yl-5-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)cyclohexa-2,4-diene-1-carbonitrile

C43H27N3S — CID 126596714

IUPAC(1S)-6-carbazol-9-yl-5-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)cyclohexa-2,4-diene-1-carbonitrile
SMILESN#C[C@H]1C=CC=C(c2ccc3sc4c(ccc5c6ccccc6n(-c6ccccc6)c54)c3c2)C1n1c2ccccc2c2ccccc21
InChIInChI=1S/C43H27N3S/c44-26-28-11-10-17-30(41(28)46-38-19-8-4-14-31(38)32-15-5-9-20-39(32)46)27-21-24-40-36(25-27)35-23-22-34-33-16-6-7-18-37(33)45(42(34)43(35)47-40)29-12-2-1-3-13-29/h1-25,28,41H/t28-,41?/m1/s1
InChIKeyAAOSSCPCIGSPCP-MEUHZGSUSA-N
MW617.78 g/mol
LogP11.59
Rot. Bonds3

About (1S)-6-carbazol-9-yl-5-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)cyclohexa-2,4-diene-1-carbonitrile

(1S)-6-carbazol-9-yl-5-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 126596714) has the molecular formula C43H27N3S and a molecular weight of 617.78 g/mol. Its IUPAC name is (1S)-6-carbazol-9-yl-5-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name(1S)-6-carbazol-9-yl-5-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID126596714
Molecular FormulaC43H27N3S
Molecular Weight617.78 g/mol
Exact Mass617.19
IUPAC Name(1S)-6-carbazol-9-yl-5-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)cyclohexa-2,4-diene-1-carbonitrile
SMILESN#C[C@H]1C=CC=C(c2ccc3sc4c(ccc5c6ccccc6n(-c6ccccc6)c54)c3c2)C1n1c2ccccc2c2ccccc21
InChIInChI=1S/C43H27N3S/c44-26-28-11-10-17-30(41(28)46-38-19-8-4-14-31(38)32-15-5-9-20-39(32)46)27-21-24-40-36(25-27)35-23-22-34-33-16-6-7-18-37(33)45(42(34)43(35)47-40)29-12-2-1-3-13-29/h1-25,28,41H/t28-,41?/m1/s1
InChIKeyAAOSSCPCIGSPCP-MEUHZGSUSA-N
XLogP11.59
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.78
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,8-di(carbazol-9-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 67952823
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986
2-(4b-methyl-8aH-carbazol-9-yl)-3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile
CID 126597100
7-(4-dibenzothiophen-2-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828540
5-carbazol-9-yl-6-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-7-yl)cyclohexa-2,4-diene-1-carbonitrile
CID 165009282
4-phenyl-18-(4-phenylphenyl)-15-thia-4,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene
CID 163823936
12-phenyl-18-[4-(9-phenylcarbazol-3-yl)phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 121286512
12-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 118503017
3-(4-carbazol-9-yl-2-methylphenyl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 121287072
3-carbazol-9-yl-2-(12-cyclohexa-2,4-dien-1-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)benzonitrile
CID 126597099
7-carbazol-9-yl-23-phenyl-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene
CID 118545733
15-phenyl-11-[3-(4-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene;15-phenyl-11-[4-(3-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 161459940

Frequently Asked Questions

What is the IUPAC name of (1S)-6-carbazol-9-yl-5-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of (1S)-6-carbazol-9-yl-5-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)cyclohexa-2,4-diene-1-carbonitrile (CID 126596714) is (1S)-6-carbazol-9-yl-5-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for (1S)-6-carbazol-9-yl-5-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for (1S)-6-carbazol-9-yl-5-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)cyclohexa-2,4-diene-1-carbonitrile is N#C[C@H]1C=CC=C(c2ccc3sc4c(ccc5c6ccccc6n(-c6ccccc6)c54)c3c2)C1n1c2ccccc2c2ccccc21.
What is the InChIKey of (1S)-6-carbazol-9-yl-5-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is AAOSSCPCIGSPCP-MEUHZGSUSA-N. The full InChI is InChI=1S/C43H27N3S/c44-26-28-11-10-17-30(41(28)46-38-19-8-4-14-31(38)32-15-5-9-20-39(32)46)27-21-24-40-36(25-27)35-23-22-34-33-16-6-7-18-37(33)45(42(34)43(35)47-40)29-12-2-1-3-13-29/h1-25,28,41H/t28-,41?/m1/s1.
What are the key properties of (1S)-6-carbazol-9-yl-5-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)cyclohexa-2,4-diene-1-carbonitrile?
(1S)-6-carbazol-9-yl-5-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 617.78 g/mol, XLogP of 11.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-carbazol-9-yl-5-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-8-yl)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 126596714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).