6-bromo-12-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[2,3-a]carbazole

C30H20BrNS — CID 167148697

IUPAC6-bromo-12-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[2,3-a]carbazole
SMILESBrc1cc2c3c(n(-c4ccc(-c5ccccc5)cc4)c2c2sc4ccccc4c12)C=CCC3
InChIInChI=1S/C30H20BrNS/c31-25-18-24-22-10-4-6-12-26(22)32(21-16-14-20(15-17-21)19-8-2-1-3-9-19)29(24)30-28(25)23-11-5-7-13-27(23)33-30/h1-3,5-9,11-18H,4,10H2
InChIKeyWWYLMQQHEMESRD-UHFFFAOYSA-N
MW506.47 g/mol
LogP9.39
Rot. Bonds2

About 6-bromo-12-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[2,3-a]carbazole

6-bromo-12-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[2,3-a]carbazole (PubChem CID 167148697) has the molecular formula C30H20BrNS and a molecular weight of 506.47 g/mol. Its IUPAC name is 6-bromo-12-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name6-bromo-12-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[2,3-a]carbazole
PubChem CID167148697
Molecular FormulaC30H20BrNS
Molecular Weight506.47 g/mol
Exact Mass505.05
IUPAC Name6-bromo-12-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[2,3-a]carbazole
SMILESBrc1cc2c3c(n(-c4ccc(-c5ccccc5)cc4)c2c2sc4ccccc4c12)C=CCC3
InChIInChI=1S/C30H20BrNS/c31-25-18-24-22-10-4-6-12-26(22)32(21-16-14-20(15-17-21)19-8-2-1-3-9-19)29(24)30-28(25)23-11-5-7-13-27(23)33-30/h1-3,5-9,11-18H,4,10H2
InChIKeyWWYLMQQHEMESRD-UHFFFAOYSA-N
XLogP9.39
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.47
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-12-(4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 122578784
10-[4-(8-dibenzothiophen-4-yl-3,4-dihydrocarbazol-9-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 139457346
24-(4-phenylphenyl)-20-[4-[24-(4-phenylphenyl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-20-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 129038210
9-(7-dibenzothiophen-1-yldibenzothiophen-4-yl)-3,4-dihydrocarbazole
CID 170278418
12-naphthalen-1-yl-7-(9-phenyl-5,6-dihydrocarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole
CID 167148599
9-(9-dibenzothiophen-4-yl-5,6-dihydrocarbazol-3-yl)carbazole
CID 155027642
11-phenyl-12-[3-[3-(12-phenyl-7,8-dihydroindolo[2,3-a]carbazol-11-yl)-5-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[2,3-a]carbazole
CID 88912475
9-phenyl-1-[3-phenyl-5-[3-(9-phenyl-5,6-dihydrocarbazol-1-yl)phenyl]phenyl]carbazole
CID 71135736
11-phenyl-12-[4-(11-phenyl-7,8-dihydroindolo[2,3-a]carbazol-12-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 147175999
9-(4-phenylphenyl)-3-[9-(3-phenylphenyl)-5,6-dihydrocarbazol-2-yl]carbazole
CID 123902449
9-[4-[6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 138614706
N-[4-[4-(3,4-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 129311526

Frequently Asked Questions

What is the IUPAC name of 6-bromo-12-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 6-bromo-12-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[2,3-a]carbazole (CID 167148697) is 6-bromo-12-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 6-bromo-12-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 6-bromo-12-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[2,3-a]carbazole is Brc1cc2c3c(n(-c4ccc(-c5ccccc5)cc4)c2c2sc4ccccc4c12)C=CCC3.
What is the InChIKey of 6-bromo-12-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is WWYLMQQHEMESRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20BrNS/c31-25-18-24-22-10-4-6-12-26(22)32(21-16-14-20(15-17-21)19-8-2-1-3-9-19)29(24)30-28(25)23-11-5-7-13-27(23)33-30/h1-3,5-9,11-18H,4,10H2.
What are the key properties of 6-bromo-12-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[2,3-a]carbazole?
6-bromo-12-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 506.47 g/mol, XLogP of 9.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-12-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 167148697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).