2-[4-(6,7-dihydroindol-1-yl)phenyl]-4,6-bis(4-indol-1-ylphenyl)benzene-1,3,5-tricarbonitrile

C51H32N6 — CID 130352833

IUPAC2-[4-(6,7-dihydroindol-1-yl)phenyl]-4,6-bis(4-indol-1-ylphenyl)benzene-1,3,5-tricarbonitrile
SMILESN#Cc1c(-c2ccc(-n3ccc4c3CCC=C4)cc2)c(C#N)c(-c2ccc(-n3ccc4ccccc43)cc2)c(C#N)c1-c1ccc(-n2ccc3ccccc32)cc1
InChIInChI=1S/C51H32N6/c52-31-43-49(37-13-19-40(20-14-37)55-28-25-34-7-1-4-10-46(34)55)44(32-53)51(39-17-23-42(24-18-39)57-30-27-36-9-3-6-12-48(36)57)45(33-54)50(43)38-15-21-41(22-16-38)56-29-26-35-8-2-5-11-47(35)56/h1-5,7-11,13-30H,6,12H2
InChIKeyGJRVSYFGOSIFDU-UHFFFAOYSA-N
MW728.86 g/mol
LogP11.94
Rot. Bonds6

About 2-[4-(6,7-dihydroindol-1-yl)phenyl]-4,6-bis(4-indol-1-ylphenyl)benzene-1,3,5-tricarbonitrile

2-[4-(6,7-dihydroindol-1-yl)phenyl]-4,6-bis(4-indol-1-ylphenyl)benzene-1,3,5-tricarbonitrile (PubChem CID 130352833) has the molecular formula C51H32N6 and a molecular weight of 728.86 g/mol. Its IUPAC name is 2-[4-(6,7-dihydroindol-1-yl)phenyl]-4,6-bis(4-indol-1-ylphenyl)benzene-1,3,5-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(6,7-dihydroindol-1-yl)phenyl]-4,6-bis(4-indol-1-ylphenyl)benzene-1,3,5-tricarbonitrile
PubChem CID130352833
Molecular FormulaC51H32N6
Molecular Weight728.86 g/mol
Exact Mass728.27
IUPAC Name2-[4-(6,7-dihydroindol-1-yl)phenyl]-4,6-bis(4-indol-1-ylphenyl)benzene-1,3,5-tricarbonitrile
SMILESN#Cc1c(-c2ccc(-n3ccc4c3CCC=C4)cc2)c(C#N)c(-c2ccc(-n3ccc4ccccc43)cc2)c(C#N)c1-c1ccc(-n2ccc3ccccc32)cc1
InChIInChI=1S/C51H32N6/c52-31-43-49(37-13-19-40(20-14-37)55-28-25-34-7-1-4-10-46(34)55)44(32-53)51(39-17-23-42(24-18-39)57-30-27-36-9-3-6-12-48(36)57)45(33-54)50(43)38-15-21-41(22-16-38)56-29-26-35-8-2-5-11-47(35)56/h1-5,7-11,13-30H,6,12H2
InChIKeyGJRVSYFGOSIFDU-UHFFFAOYSA-N
XLogP11.94
TPSA86.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.86
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dihydroindol-1-yl)phenyl]-4,6-bis(4-indol-1-ylphenyl)benzene-1,3,5-tricarbonitrile?
The IUPAC name of 2-[4-(6,7-dihydroindol-1-yl)phenyl]-4,6-bis(4-indol-1-ylphenyl)benzene-1,3,5-tricarbonitrile (CID 130352833) is 2-[4-(6,7-dihydroindol-1-yl)phenyl]-4,6-bis(4-indol-1-ylphenyl)benzene-1,3,5-tricarbonitrile.
What is the SMILES notation for 2-[4-(6,7-dihydroindol-1-yl)phenyl]-4,6-bis(4-indol-1-ylphenyl)benzene-1,3,5-tricarbonitrile?
The canonical SMILES for 2-[4-(6,7-dihydroindol-1-yl)phenyl]-4,6-bis(4-indol-1-ylphenyl)benzene-1,3,5-tricarbonitrile is N#Cc1c(-c2ccc(-n3ccc4c3CCC=C4)cc2)c(C#N)c(-c2ccc(-n3ccc4ccccc43)cc2)c(C#N)c1-c1ccc(-n2ccc3ccccc32)cc1.
What is the InChIKey of 2-[4-(6,7-dihydroindol-1-yl)phenyl]-4,6-bis(4-indol-1-ylphenyl)benzene-1,3,5-tricarbonitrile?
The InChIKey is GJRVSYFGOSIFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N6/c52-31-43-49(37-13-19-40(20-14-37)55-28-25-34-7-1-4-10-46(34)55)44(32-53)51(39-17-23-42(24-18-39)57-30-27-36-9-3-6-12-48(36)57)45(33-54)50(43)38-15-21-41(22-16-38)56-29-26-35-8-2-5-11-47(35)56/h1-5,7-11,13-30H,6,12H2.
What are the key properties of 2-[4-(6,7-dihydroindol-1-yl)phenyl]-4,6-bis(4-indol-1-ylphenyl)benzene-1,3,5-tricarbonitrile?
2-[4-(6,7-dihydroindol-1-yl)phenyl]-4,6-bis(4-indol-1-ylphenyl)benzene-1,3,5-tricarbonitrile has a molecular weight of 728.86 g/mol, XLogP of 11.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,7-dihydroindol-1-yl)phenyl]-4,6-bis(4-indol-1-ylphenyl)benzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 130352833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).