1-[3-cyano-4-[3-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-3-[(E)-1-cyanoprop-1-enyl]-2-ethynylindole-5-carbonitrile

C47H31N5 — CID 167280596

IUPAC1-[3-cyano-4-[3-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-3-[(E)-1-cyanoprop-1-enyl]-2-ethynylindole-5-carbonitrile
SMILESC#Cc1c(/C(C#N)=C\C)c2cc(C#N)ccc2n1-c1ccc(-c2cccc(-c3ccccc3-n3c4c(c5ccccc53)C=CC(C)C4)c2)c(C#N)c1
InChIInChI=1S/C47H31N5/c1-4-32(28-49)47-41-24-31(27-48)18-22-45(41)51(42(47)5-2)36-19-21-37(35(26-36)29-50)33-11-10-12-34(25-33)38-13-6-8-15-43(38)52-44-16-9-7-14-39(44)40-20-17-30(3)23-46(40)52/h2,4,6-22,24-26,30H,23H2,1,3H3/b32-4-
InChIKeyOJEURLULDBHURP-PCXLXRRESA-N
MW665.80 g/mol
LogP10.77
Rot. Bonds5

About 1-[3-cyano-4-[3-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-3-[(E)-1-cyanoprop-1-enyl]-2-ethynylindole-5-carbonitrile

1-[3-cyano-4-[3-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-3-[(E)-1-cyanoprop-1-enyl]-2-ethynylindole-5-carbonitrile (PubChem CID 167280596) has the molecular formula C47H31N5 and a molecular weight of 665.80 g/mol. Its IUPAC name is 1-[3-cyano-4-[3-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-3-[(E)-1-cyanoprop-1-enyl]-2-ethynylindole-5-carbonitrile.

Molecular Properties

Compound Name1-[3-cyano-4-[3-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-3-[(E)-1-cyanoprop-1-enyl]-2-ethynylindole-5-carbonitrile
PubChem CID167280596
Molecular FormulaC47H31N5
Molecular Weight665.80 g/mol
Exact Mass665.26
IUPAC Name1-[3-cyano-4-[3-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-3-[(E)-1-cyanoprop-1-enyl]-2-ethynylindole-5-carbonitrile
SMILESC#Cc1c(/C(C#N)=C\C)c2cc(C#N)ccc2n1-c1ccc(-c2cccc(-c3ccccc3-n3c4c(c5ccccc53)C=CC(C)C4)c2)c(C#N)c1
InChIInChI=1S/C47H31N5/c1-4-32(28-49)47-41-24-31(27-48)18-22-45(41)51(42(47)5-2)36-19-21-37(35(26-36)29-50)33-11-10-12-34(25-33)38-13-6-8-15-43(38)52-44-16-9-7-14-39(44)40-20-17-30(3)23-46(40)52/h2,4,6-22,24-26,30H,23H2,1,3H3/b32-4-
InChIKeyOJEURLULDBHURP-PCXLXRRESA-N
XLogP10.77
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9-[4-[3-(2-carbazol-9-ylphenyl)phenyl]-3-cyanophenyl]carbazole-2,6-dicarbonitrile
CID 155080706
9-[2-[3-(4-carbazol-9-yl-2-cyanophenyl)phenyl]phenyl]carbazole-1,6-dicarbonitrile
CID 155080660
9-[4-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155080959
9-[4-[4-(2-carbazol-9-ylphenyl)-3-cyanophenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155081602
9-[3-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 154958752
2-carbazol-9-yl-5-[3-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile
CID 155080653
4-(2-methyl-1,2-dihydrocarbazol-9-yl)-3-(12-phenyl-[1]benzofuro[3,2-a]carbazol-9-yl)benzonitrile
CID 139565983
9-[2-[3-(4-carbazol-9-yl-2-cyanophenyl)phenyl]phenyl]carbazole-1-carbonitrile
CID 155080592
9-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155604257
9-[2-[3-cyano-4-[4-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155080885
9-[4-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 154958191
9-[3-cyano-4-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155080021

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-4-[3-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-3-[(E)-1-cyanoprop-1-enyl]-2-ethynylindole-5-carbonitrile?
The IUPAC name of 1-[3-cyano-4-[3-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-3-[(E)-1-cyanoprop-1-enyl]-2-ethynylindole-5-carbonitrile (CID 167280596) is 1-[3-cyano-4-[3-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-3-[(E)-1-cyanoprop-1-enyl]-2-ethynylindole-5-carbonitrile.
What is the SMILES notation for 1-[3-cyano-4-[3-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-3-[(E)-1-cyanoprop-1-enyl]-2-ethynylindole-5-carbonitrile?
The canonical SMILES for 1-[3-cyano-4-[3-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-3-[(E)-1-cyanoprop-1-enyl]-2-ethynylindole-5-carbonitrile is C#Cc1c(/C(C#N)=C\C)c2cc(C#N)ccc2n1-c1ccc(-c2cccc(-c3ccccc3-n3c4c(c5ccccc53)C=CC(C)C4)c2)c(C#N)c1.
What is the InChIKey of 1-[3-cyano-4-[3-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-3-[(E)-1-cyanoprop-1-enyl]-2-ethynylindole-5-carbonitrile?
The InChIKey is OJEURLULDBHURP-PCXLXRRESA-N. The full InChI is InChI=1S/C47H31N5/c1-4-32(28-49)47-41-24-31(27-48)18-22-45(41)51(42(47)5-2)36-19-21-37(35(26-36)29-50)33-11-10-12-34(25-33)38-13-6-8-15-43(38)52-44-16-9-7-14-39(44)40-20-17-30(3)23-46(40)52/h2,4,6-22,24-26,30H,23H2,1,3H3/b32-4-.
What are the key properties of 1-[3-cyano-4-[3-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-3-[(E)-1-cyanoprop-1-enyl]-2-ethynylindole-5-carbonitrile?
1-[3-cyano-4-[3-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-3-[(E)-1-cyanoprop-1-enyl]-2-ethynylindole-5-carbonitrile has a molecular weight of 665.80 g/mol, XLogP of 10.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-4-[3-[2-(2-methyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]-3-[(E)-1-cyanoprop-1-enyl]-2-ethynylindole-5-carbonitrile is sourced from PubChem (CID 167280596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).