6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]quinoline

C45H27N3S — CID 126501192

IUPAC6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4nc5ccccc5c5c4sc4ccccc45)ccc32)cc1
InChIInChI=1S/C45H27N3S/c1-2-12-30(13-3-1)47-38-19-9-5-14-31(38)35-26-28(22-24-40(35)47)29-23-25-41-36(27-29)32-15-6-10-20-39(32)48(41)45-44-43(33-16-4-8-18-37(33)46-45)34-17-7-11-21-42(34)49-44/h1-27H
InChIKeyLWQJGBCZJYNDKJ-UHFFFAOYSA-N
MW641.80 g/mol
LogP12.46
Rot. Bonds3

About 6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]quinoline

6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]quinoline (PubChem CID 126501192) has the molecular formula C45H27N3S and a molecular weight of 641.80 g/mol. Its IUPAC name is 6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]quinoline
PubChem CID126501192
Molecular FormulaC45H27N3S
Molecular Weight641.80 g/mol
Exact Mass641.19
IUPAC Name6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4nc5ccccc5c5c4sc4ccccc45)ccc32)cc1
InChIInChI=1S/C45H27N3S/c1-2-12-30(13-3-1)47-38-19-9-5-14-31(38)35-26-28(22-24-40(35)47)29-23-25-41-36(27-29)32-15-6-10-20-39(32)48(41)45-44-43(33-16-4-8-18-37(33)46-45)34-17-7-11-21-42(34)49-44/h1-27H
InChIKeyLWQJGBCZJYNDKJ-UHFFFAOYSA-N
XLogP12.46
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.80
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[2,3-c]quinoline
CID 126501194
3-[9-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 155485669
4-(3-carbazol-9-ylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118328170
4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 137433879
14-phenyl-11-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513309
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
3-(9-phenylcarbazol-3-yl)-9-(4-phenyldibenzothiophen-1-yl)carbazole
CID 176854301
3-[9-(3-chloroquinoxalin-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118492932
9-phenyl-N-(9-phenylcarbazol-3-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-3-amine
CID 129123899
2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118374792
3-dibenzothiophen-3-yl-9-phenylcarbazole
CID 121324897
9-phenyl-3-[1-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazole
CID 158654712

Frequently Asked Questions

What is the IUPAC name of 6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]quinoline (CID 126501192) is 6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]quinoline is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4nc5ccccc5c5c4sc4ccccc45)ccc32)cc1.
What is the InChIKey of 6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is LWQJGBCZJYNDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S/c1-2-12-30(13-3-1)47-38-19-9-5-14-31(38)35-26-28(22-24-40(35)47)29-23-25-41-36(27-29)32-15-6-10-20-39(32)48(41)45-44-43(33-16-4-8-18-37(33)46-45)34-17-7-11-21-42(34)49-44/h1-27H.
What are the key properties of 6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]quinoline?
6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 641.80 g/mol, XLogP of 12.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 126501192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).