4-(2-carbazol-9-ylphenyl)-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine

C40H24N4S — CID 177271665

IUPAC4-(2-carbazol-9-ylphenyl)-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1nc(-c2ccccc2-n2c3ccccc3c3ccccc32)c2sc3ccccc3c2n1
InChIInChI=1S/C40H24N4S/c1-7-19-31-25(13-1)26-14-2-8-20-32(26)43(31)35-23-11-5-17-29(35)37-39-38(30-18-6-12-24-36(30)45-39)42-40(41-37)44-33-21-9-3-15-27(33)28-16-4-10-22-34(28)44/h1-24H/i3D,4D,9D,10D,15D,16D,21D,22D
InChIKeyZVROVHBSSWJNML-HYFAGTQTSA-N
MW600.78 g/mol
LogP10.71
Rot. Bonds3

About 4-(2-carbazol-9-ylphenyl)-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-(2-carbazol-9-ylphenyl)-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 177271665) has the molecular formula C40H24N4S and a molecular weight of 600.78 g/mol. Its IUPAC name is 4-(2-carbazol-9-ylphenyl)-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(2-carbazol-9-ylphenyl)-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID177271665
Molecular FormulaC40H24N4S
Molecular Weight600.78 g/mol
Exact Mass600.22
IUPAC Name4-(2-carbazol-9-ylphenyl)-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1nc(-c2ccccc2-n2c3ccccc3c3ccccc32)c2sc3ccccc3c2n1
InChIInChI=1S/C40H24N4S/c1-7-19-31-25(13-1)26-14-2-8-20-32(26)43(31)35-23-11-5-17-29(35)37-39-38(30-18-6-12-24-36(30)45-39)42-40(41-37)44-33-21-9-3-15-27(33)28-16-4-10-22-34(28)44/h1-24H/i3D,4D,9D,10D,15D,16D,21D,22D
InChIKeyZVROVHBSSWJNML-HYFAGTQTSA-N
XLogP10.71
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.78
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-carbazol-9-yl-4-[2-(4-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177271655
2-carbazol-9-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232385
9-[2-[4-carbazol-9-yl-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
CID 171578328
9-[2-[4,6-bis(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
CID 171578357
9-[2-[4-(4-carbazol-9-ylcarbazol-9-yl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4,5,6,8-heptadeuteriocarbazole
CID 177130502
9-[4-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetradeuteriocarbazole
CID 171578172
2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163932930
2-(4-carbazol-9-yl-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 129207904
16-[4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene
CID 140905624
9-[2-[4-(4-carbazol-9-ylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4,5,6,8-heptadeuteriocarbazole
CID 177130636
2-benzo[c]carbazol-7-yl-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 163901733
2-benzo[b]carbazol-5-yl-4-fluoranthen-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 146391723

Frequently Asked Questions

What is the IUPAC name of 4-(2-carbazol-9-ylphenyl)-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(2-carbazol-9-ylphenyl)-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 177271665) is 4-(2-carbazol-9-ylphenyl)-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(2-carbazol-9-ylphenyl)-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(2-carbazol-9-ylphenyl)-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1nc(-c2ccccc2-n2c3ccccc3c3ccccc32)c2sc3ccccc3c2n1.
What is the InChIKey of 4-(2-carbazol-9-ylphenyl)-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is ZVROVHBSSWJNML-HYFAGTQTSA-N. The full InChI is InChI=1S/C40H24N4S/c1-7-19-31-25(13-1)26-14-2-8-20-32(26)43(31)35-23-11-5-17-29(35)37-39-38(30-18-6-12-24-36(30)45-39)42-40(41-37)44-33-21-9-3-15-27(33)28-16-4-10-22-34(28)44/h1-24H/i3D,4D,9D,10D,15D,16D,21D,22D.
What are the key properties of 4-(2-carbazol-9-ylphenyl)-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-(2-carbazol-9-ylphenyl)-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 600.78 g/mol, XLogP of 10.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carbazol-9-ylphenyl)-2-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 177271665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).