6-bromo-9-(2,3,4,5,6-pentadeuteriophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole

C30H18BrNS — CID 140873170

IUPAC6-bromo-9-(2,3,4,5,6-pentadeuteriophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2cc(Br)c4sc5ccccc5c4c2n3-c2ccccc2)c([2H])c1[2H]
InChIInChI=1S/C30H18BrNS/c31-25-18-24-23-17-20(19-9-3-1-4-10-19)15-16-26(23)32(21-11-5-2-6-12-21)29(24)28-22-13-7-8-14-27(22)33-30(25)28/h1-18H/i1D,3D,4D,9D,10D
InChIKeyFAURQLPRJCFWJS-MBRJKSRSSA-N
MW509.48 g/mol
LogP9.58
Rot. Bonds2

About 6-bromo-9-(2,3,4,5,6-pentadeuteriophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole

6-bromo-9-(2,3,4,5,6-pentadeuteriophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole (PubChem CID 140873170) has the molecular formula C30H18BrNS and a molecular weight of 509.48 g/mol. Its IUPAC name is 6-bromo-9-(2,3,4,5,6-pentadeuteriophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name6-bromo-9-(2,3,4,5,6-pentadeuteriophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole
PubChem CID140873170
Molecular FormulaC30H18BrNS
Molecular Weight509.48 g/mol
Exact Mass508.07
IUPAC Name6-bromo-9-(2,3,4,5,6-pentadeuteriophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2cc(Br)c4sc5ccccc5c4c2n3-c2ccccc2)c([2H])c1[2H]
InChIInChI=1S/C30H18BrNS/c31-25-18-24-23-17-20(19-9-3-1-4-10-19)15-16-26(23)32(21-11-5-2-6-12-21)29(24)28-22-13-7-8-14-27(22)33-30(25)28/h1-18H/i1D,3D,4D,9D,10D
InChIKeyFAURQLPRJCFWJS-MBRJKSRSSA-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 ≤ 500509.48
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9,31-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene
CID 169289674
6-bromo-12-(4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 122578784
7,12-diphenyl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole
CID 134530394
2-[3,6-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 176774176
N-[4-(7,12-diphenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenylaniline;N-[4-(5,12-diphenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 157292249
2-[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-5,12-diphenylindolo[3,2-c]carbazole
CID 171414552
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
24-phenyl-20-(9-phenylcarbazol-3-yl)-16-thia-24-azahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene
CID 148809117
6-(3-bromophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 122578688
2-phenyl-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-1,3-dicarbonitrile
CID 146563528
9-(9-phenylcarbazol-3-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118503172
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-9-(2,3,4,5,6-pentadeuteriophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 6-bromo-9-(2,3,4,5,6-pentadeuteriophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole (CID 140873170) is 6-bromo-9-(2,3,4,5,6-pentadeuteriophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 6-bromo-9-(2,3,4,5,6-pentadeuteriophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 6-bromo-9-(2,3,4,5,6-pentadeuteriophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2cc(Br)c4sc5ccccc5c4c2n3-c2ccccc2)c([2H])c1[2H].
What is the InChIKey of 6-bromo-9-(2,3,4,5,6-pentadeuteriophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is FAURQLPRJCFWJS-MBRJKSRSSA-N. The full InChI is InChI=1S/C30H18BrNS/c31-25-18-24-23-17-20(19-9-3-1-4-10-19)15-16-26(23)32(21-11-5-2-6-12-21)29(24)28-22-13-7-8-14-27(22)33-30(25)28/h1-18H/i1D,3D,4D,9D,10D.
What are the key properties of 6-bromo-9-(2,3,4,5,6-pentadeuteriophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole?
6-bromo-9-(2,3,4,5,6-pentadeuteriophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 509.48 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-9-(2,3,4,5,6-pentadeuteriophenyl)-12-phenyl-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 140873170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).