4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-phenylpyrimidine-5-carbonitrile

C47H25N5S2 — CID 163512042

IUPAC4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)nc(-c2ccccc2)nc1-n1c2ccccc2c2c3sc4ccccc4c3ccc21
InChIInChI=1S/C47H25N5S2/c48-26-34-46(51-35-18-8-4-16-32(35)41-37(51)24-22-30-28-14-6-10-20-39(28)53-43(30)41)49-45(27-12-2-1-3-13-27)50-47(34)52-36-19-9-5-17-33(36)42-38(52)25-23-31-29-15-7-11-21-40(29)54-44(31)42/h1-25H
InChIKeyVPYIKDWRWOTBRB-UHFFFAOYSA-N
MW723.89 g/mol
LogP12.95
Rot. Bonds3

About 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-phenylpyrimidine-5-carbonitrile

4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-phenylpyrimidine-5-carbonitrile (PubChem CID 163512042) has the molecular formula C47H25N5S2 and a molecular weight of 723.89 g/mol. Its IUPAC name is 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-phenylpyrimidine-5-carbonitrile
PubChem CID163512042
Molecular FormulaC47H25N5S2
Molecular Weight723.89 g/mol
Exact Mass723.16
IUPAC Name4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)nc(-c2ccccc2)nc1-n1c2ccccc2c2c3sc4ccccc4c3ccc21
InChIInChI=1S/C47H25N5S2/c48-26-34-46(51-35-18-8-4-16-32(35)41-37(51)24-22-30-28-14-6-10-20-39(28)53-43(30)41)49-45(27-12-2-1-3-13-27)50-47(34)52-36-19-9-5-17-33(36)42-38(52)25-23-31-29-15-7-11-21-40(29)54-44(31)42/h1-25H
InChIKeyVPYIKDWRWOTBRB-UHFFFAOYSA-N
XLogP12.95
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.89
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,4,5-tris([1]benzothiolo[3,2-c]carbazol-5-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 167209100
2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(2-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664694
2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495517
3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664949
5-(9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidin-4-yl)-[1]benzothiolo[3,2-c]carbazole
CID 130334318
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 169059812
4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664858
5-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139496961
5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 130265922
5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154692
5-[2-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 155462894
5-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole
CID 90211244

Frequently Asked Questions

What is the IUPAC name of 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-phenylpyrimidine-5-carbonitrile (CID 163512042) is 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-phenylpyrimidine-5-carbonitrile is N#Cc1c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)nc(-c2ccccc2)nc1-n1c2ccccc2c2c3sc4ccccc4c3ccc21.
What is the InChIKey of 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-phenylpyrimidine-5-carbonitrile?
The InChIKey is VPYIKDWRWOTBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H25N5S2/c48-26-34-46(51-35-18-8-4-16-32(35)41-37(51)24-22-30-28-14-6-10-20-39(28)53-43(30)41)49-45(27-12-2-1-3-13-27)50-47(34)52-36-19-9-5-17-33(36)42-38(52)25-23-31-29-15-7-11-21-40(29)54-44(31)42/h1-25H.
What are the key properties of 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-phenylpyrimidine-5-carbonitrile?
4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-phenylpyrimidine-5-carbonitrile has a molecular weight of 723.89 g/mol, XLogP of 12.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 163512042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).