2-[3-(2-cyanopyrimidin-5-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile

C40H22N8 — CID 171739748

IUPAC2-[3-(2-cyanopyrimidin-5-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(-c2ccc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c(-c3cnc(C#N)nc3)c2)nc1
InChIInChI=1S/C40H22N8/c41-19-25-21-45-40(46-22-25)26-14-16-35(32(18-26)27-23-43-37(20-42)44-24-27)48-33-12-6-4-10-29(33)30-15-17-36-38(39(30)48)31-11-5-7-13-34(31)47(36)28-8-2-1-3-9-28/h1-18,21-24H
InChIKeyNGUIZEBWVWLAAM-UHFFFAOYSA-N
MW614.67 g/mol
LogP8.54
Rot. Bonds4

About 2-[3-(2-cyanopyrimidin-5-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile

2-[3-(2-cyanopyrimidin-5-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 171739748) has the molecular formula C40H22N8 and a molecular weight of 614.67 g/mol. Its IUPAC name is 2-[3-(2-cyanopyrimidin-5-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-(2-cyanopyrimidin-5-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile
PubChem CID171739748
Molecular FormulaC40H22N8
Molecular Weight614.67 g/mol
Exact Mass614.20
IUPAC Name2-[3-(2-cyanopyrimidin-5-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(-c2ccc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c(-c3cnc(C#N)nc3)c2)nc1
InChIInChI=1S/C40H22N8/c41-19-25-21-45-40(46-22-25)26-14-16-35(32(18-26)27-23-43-37(20-42)44-24-27)48-33-12-6-4-10-29(33)30-15-17-36-38(39(30)48)31-11-5-7-13-34(31)47(36)28-8-2-1-3-9-28/h1-18,21-24H
InChIKeyNGUIZEBWVWLAAM-UHFFFAOYSA-N
XLogP8.54
TPSA109.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
CID 170268316
4-(15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-3-phenylbenzonitrile
CID 146180146
2-[4-(3H-carbazol-3-id-9-yl)-3-(2-cyanopyrimidin-5-yl)phenyl]pyrimidine-5-carbonitrile;ruthenium(1+)
CID 165401557
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
9-[2,4-bis(5-cyanopyrimidin-2-yl)phenyl]carbazole-3-carbonitrile
CID 171607192
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-methylphenyl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 170267809
3-[4-carbazol-9-yl-6-[4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 170447156
5-[3-[5-(4,6-diphenylpyrimidin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 155463026
4-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
CID 118543647
4-phenyl-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 170050483
4-(4,6-diphenylpyrimidin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 177100715
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 162500605

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanopyrimidin-5-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[3-(2-cyanopyrimidin-5-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile (CID 171739748) is 2-[3-(2-cyanopyrimidin-5-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3-(2-cyanopyrimidin-5-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3-(2-cyanopyrimidin-5-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile is N#Cc1cnc(-c2ccc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c(-c3cnc(C#N)nc3)c2)nc1.
What is the InChIKey of 2-[3-(2-cyanopyrimidin-5-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is NGUIZEBWVWLAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N8/c41-19-25-21-45-40(46-22-25)26-14-16-35(32(18-26)27-23-43-37(20-42)44-24-27)48-33-12-6-4-10-29(33)30-15-17-36-38(39(30)48)31-11-5-7-13-34(31)47(36)28-8-2-1-3-9-28/h1-18,21-24H.
What are the key properties of 2-[3-(2-cyanopyrimidin-5-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile?
2-[3-(2-cyanopyrimidin-5-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 614.67 g/mol, XLogP of 8.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyanopyrimidin-5-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171739748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).