9-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]carbazole

C40H24BrN3S — CID 151542423

IUPAC9-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]carbazole
SMILESBrc1cc(-c2cc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C40H24BrN3S/c41-28-20-27(21-29(23-28)44-36-15-7-4-12-30(36)31-13-5-8-16-37(31)44)35-24-34(42-40(43-35)25-10-2-1-3-11-25)26-18-19-33-32-14-6-9-17-38(32)45-39(33)22-26/h1-24H
InChIKeyPYTGPMCBQSKHLV-UHFFFAOYSA-N
MW658.62 g/mol
LogP11.71
Rot. Bonds4

About 9-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]carbazole

9-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]carbazole (PubChem CID 151542423) has the molecular formula C40H24BrN3S and a molecular weight of 658.62 g/mol. Its IUPAC name is 9-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]carbazole.

Molecular Properties

Compound Name9-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]carbazole
PubChem CID151542423
Molecular FormulaC40H24BrN3S
Molecular Weight658.62 g/mol
Exact Mass657.09
IUPAC Name9-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]carbazole
SMILESBrc1cc(-c2cc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C40H24BrN3S/c41-28-20-27(21-29(23-28)44-36-15-7-4-12-30(36)31-13-5-8-16-37(31)44)35-24-34(42-40(43-35)25-10-2-1-3-11-25)26-18-19-33-32-14-6-9-17-38(32)45-39(33)22-26/h1-24H
InChIKeyPYTGPMCBQSKHLV-UHFFFAOYSA-N
XLogP11.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.62
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-carbazol-9-yl-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-9-phenylcarbazole
CID 154950110
9-[3-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]carbazole
CID 154950092
9-[3-bromo-5-[6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]phenyl]carbazole
CID 155195850
16-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-thia-16-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,11,13,15(23),17,19,21-undecaene
CID 122466104
9-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 138747324
9-[3-bromo-5-[2-pyridin-4-yl-6-(4-pyridin-4-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 155196015
2-[4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 118154600
7-[3-[6-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-2-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 126630806
9-[3-bromo-5-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 155195933
11-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 161105091
3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole
CID 70660998
11-(4-dibenzothiophen-3-yl-6-phenylpyrimidin-2-yl)-5-phenylindolo[3,2-b]carbazole
CID 118154634

Frequently Asked Questions

What is the IUPAC name of 9-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]carbazole?
The IUPAC name of 9-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]carbazole (CID 151542423) is 9-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]carbazole.
What is the SMILES notation for 9-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]carbazole?
The canonical SMILES for 9-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]carbazole is Brc1cc(-c2cc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccccc3)n2)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 9-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]carbazole?
The InChIKey is PYTGPMCBQSKHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24BrN3S/c41-28-20-27(21-29(23-28)44-36-15-7-4-12-30(36)31-13-5-8-16-37(31)44)35-24-34(42-40(43-35)25-10-2-1-3-11-25)26-18-19-33-32-14-6-9-17-38(32)45-39(33)22-26/h1-24H.
What are the key properties of 9-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]carbazole?
9-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]carbazole has a molecular weight of 658.62 g/mol, XLogP of 11.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-bromo-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]carbazole is sourced from PubChem (CID 151542423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).