6-(3-bromophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole

C30H18BrNS — CID 122578688

IUPAC6-(3-bromophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole
SMILESBrc1cccc(-c2cc3c4ccccc4n(-c4ccccc4)c3c3c2sc2ccccc23)c1
InChIInChI=1S/C30H18BrNS/c31-20-10-8-9-19(17-20)24-18-25-22-13-4-6-15-26(22)32(21-11-2-1-3-12-21)29(25)28-23-14-5-7-16-27(23)33-30(24)28/h1-18H
InChIKeyAHQCZLROYXUSAX-UHFFFAOYSA-N
MW504.45 g/mol
LogP9.58
Rot. Bonds2

About 6-(3-bromophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole

6-(3-bromophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole (PubChem CID 122578688) has the molecular formula C30H18BrNS and a molecular weight of 504.45 g/mol. Its IUPAC name is 6-(3-bromophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name6-(3-bromophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole
PubChem CID122578688
Molecular FormulaC30H18BrNS
Molecular Weight504.45 g/mol
Exact Mass503.03
IUPAC Name6-(3-bromophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole
SMILESBrc1cccc(-c2cc3c4ccccc4n(-c4ccccc4)c3c3c2sc2ccccc23)c1
InChIInChI=1S/C30H18BrNS/c31-20-10-8-9-19(17-20)24-18-25-22-13-4-6-15-26(22)32(21-11-2-1-3-12-21)29(25)28-23-14-5-7-16-27(23)33-30(24)28/h1-18H
InChIKeyAHQCZLROYXUSAX-UHFFFAOYSA-N
XLogP9.58
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.45
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-dibenzofuran-2-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 134530310
12-naphthalen-2-yl-6-(9-naphthalen-1-ylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole;12-naphthalen-2-yl-6-(9-naphthalen-2-ylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole;12-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole;12-naphthalen-1-yl-6-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[3,2-a]carbazole
CID 159473458
6-bromo-12-(4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 122578784
3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 134275264
3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 161338244
12-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazol-6-amine
CID 122578520
9,9-diphenyl-N-[3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 135225112
N-naphthalen-1-yl-N,12-diphenyl-[1]benzothiolo[3,2-a]carbazol-6-amine
CID 122578629
6-(9-naphthalen-1-ylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole;6-(9-naphthalen-2-ylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[3,2-a]carbazole;12-(3-phenylphenyl)-6-[9-(3-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[3,2-a]carbazole
CID 161013402
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline
CID 145159755
N-phenyl-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)-5-[phenyl-(4-phenylphenyl)methyl]aniline
CID 161387848
5-phenyl-2-(11-phenylbenzo[a]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole
CID 167454338

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 6-(3-bromophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole (CID 122578688) is 6-(3-bromophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 6-(3-bromophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 6-(3-bromophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole is Brc1cccc(-c2cc3c4ccccc4n(-c4ccccc4)c3c3c2sc2ccccc23)c1.
What is the InChIKey of 6-(3-bromophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is AHQCZLROYXUSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BrNS/c31-20-10-8-9-19(17-20)24-18-25-22-13-4-6-15-26(22)32(21-11-2-1-3-12-21)29(25)28-23-14-5-7-16-27(23)33-30(24)28/h1-18H.
What are the key properties of 6-(3-bromophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole?
6-(3-bromophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 504.45 g/mol, XLogP of 9.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 122578688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).