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

C30H18BrNS — CID 122578784

IUPAC6-bromo-12-(4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole
SMILESBrc1cc2c3ccccc3n(-c3ccc(-c4ccccc4)cc3)c2c2sc3ccccc3c12
InChIInChI=1S/C30H18BrNS/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/h1-18H
InChIKeyYKWKZPAXWMECBI-UHFFFAOYSA-N
MW504.45 g/mol
LogP9.58
Rot. Bonds2

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

6-bromo-12-(4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole (PubChem CID 122578784) has the molecular formula C30H18BrNS and a molecular weight of 504.45 g/mol. Its IUPAC name is 6-bromo-12-(4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name6-bromo-12-(4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole
PubChem CID122578784
Molecular FormulaC30H18BrNS
Molecular Weight504.45 g/mol
Exact Mass503.03
IUPAC Name6-bromo-12-(4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole
SMILESBrc1cc2c3ccccc3n(-c3ccc(-c4ccccc4)cc3)c2c2sc3ccccc3c12
InChIInChI=1S/C30H18BrNS/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/h1-18H
InChIKeyYKWKZPAXWMECBI-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

20-carbazol-9-yl-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-undecaene
CID 129038228
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
6-bromo-12-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[2,3-a]carbazole
CID 167148697
12-naphthalen-2-yl-6-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 134530208
12-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazol-6-amine
CID 122578520
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
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
6-(3-bromophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 122578688
N-(4-carbazol-9-ylphenyl)-4-phenyl-N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-3-yl)phenyl]aniline
CID 144585475
9-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635083
21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634947
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986

Frequently Asked Questions

What is the IUPAC name of 6-bromo-12-(4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 6-bromo-12-(4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole (CID 122578784) is 6-bromo-12-(4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 6-bromo-12-(4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 6-bromo-12-(4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole is Brc1cc2c3ccccc3n(-c3ccc(-c4ccccc4)cc3)c2c2sc3ccccc3c12.
What is the InChIKey of 6-bromo-12-(4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is YKWKZPAXWMECBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BrNS/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/h1-18H.
What are the key properties of 6-bromo-12-(4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole?
6-bromo-12-(4-phenylphenyl)-[1]benzothiolo[2,3-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-bromo-12-(4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 122578784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).