4-(4,6-diphenylpyrimidin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile

C47H29N5 — CID 177100715

IUPAC4-(4,6-diphenylpyrimidin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-n1c2ccccc2c2ccc3c(c4ccccc4n3-c3ccccc3)c21
InChIInChI=1S/C47H29N5/c48-30-34-25-24-33(47-49-39(31-14-4-1-5-15-31)29-40(50-47)32-16-6-2-7-17-32)28-44(34)52-41-22-12-10-20-36(41)37-26-27-43-45(46(37)52)38-21-11-13-23-42(38)51(43)35-18-8-3-9-19-35/h1-29H
InChIKeyIDOHLIZIFPUIRG-UHFFFAOYSA-N
MW663.78 g/mol
LogP11.54
Rot. Bonds5

About 4-(4,6-diphenylpyrimidin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile

4-(4,6-diphenylpyrimidin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile (PubChem CID 177100715) has the molecular formula C47H29N5 and a molecular weight of 663.78 g/mol. Its IUPAC name is 4-(4,6-diphenylpyrimidin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile.

Molecular Properties

Compound Name4-(4,6-diphenylpyrimidin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
PubChem CID177100715
Molecular FormulaC47H29N5
Molecular Weight663.78 g/mol
Exact Mass663.24
IUPAC Name4-(4,6-diphenylpyrimidin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-n1c2ccccc2c2ccc3c(c4ccccc4n3-c3ccccc3)c21
InChIInChI=1S/C47H29N5/c48-30-34-25-24-33(47-49-39(31-14-4-1-5-15-31)29-40(50-47)32-16-6-2-7-17-32)28-44(34)52-41-22-12-10-20-36(41)37-26-27-43-45(46(37)52)38-21-11-13-23-42(38)51(43)35-18-8-3-9-19-35/h1-29H
InChIKeyIDOHLIZIFPUIRG-UHFFFAOYSA-N
XLogP11.54
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-phenyl-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 170050483
12-phenyl-5-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]indolo[3,2-c]carbazole
CID 139496601
4-[4-[4-(3-cyanophenyl)-3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 170664969
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 163795188
12-(4-phenylphenyl)-5-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]indolo[3,2-c]carbazole
CID 155240814
5-[4-carbazol-9-yl-6-(3-cyanophenyl)-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 170444631
5-[4-carbazol-9-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 163238684
5-[7-(2,6-diphenylpyrimidin-4-yl)-9-phenylcarbazol-2-yl]-12-phenylindolo[3,2-c]carbazole;5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazol-2-yl]-12-phenylindolo[3,2-c]carbazole;9-phenyl-7-(12-phenylindolo[3,2-c]carbazol-5-yl)carbazole-2-carbonitrile
CID 160551737
2-(5,12-diphenylindolo[3,2-c]carbazol-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 163582346
5-[4-(3,6-dimethylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 170444565
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 161114464
4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
CID 170268316

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-diphenylpyrimidin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The IUPAC name of 4-(4,6-diphenylpyrimidin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile (CID 177100715) is 4-(4,6-diphenylpyrimidin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile.
What is the SMILES notation for 4-(4,6-diphenylpyrimidin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The canonical SMILES for 4-(4,6-diphenylpyrimidin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile is N#Cc1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-n1c2ccccc2c2ccc3c(c4ccccc4n3-c3ccccc3)c21.
What is the InChIKey of 4-(4,6-diphenylpyrimidin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
The InChIKey is IDOHLIZIFPUIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5/c48-30-34-25-24-33(47-49-39(31-14-4-1-5-15-31)29-40(50-47)32-16-6-2-7-17-32)28-44(34)52-41-22-12-10-20-36(41)37-26-27-43-45(46(37)52)38-21-11-13-23-42(38)51(43)35-18-8-3-9-19-35/h1-29H.
What are the key properties of 4-(4,6-diphenylpyrimidin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile?
4-(4,6-diphenylpyrimidin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile has a molecular weight of 663.78 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-diphenylpyrimidin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile is sourced from PubChem (CID 177100715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).