4-[6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]-5-[4-(3-methyl-4,6-dihydro-3H-cyclohepta[b]indol-5-yl)cyclohexa-1,5-dien-1-yl]benzene-1,3-dicarbonitrile

C47H40N4 — CID 155085800

IUPAC4-[6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]-5-[4-(3-methyl-4,6-dihydro-3H-cyclohepta[b]indol-5-yl)cyclohexa-1,5-dien-1-yl]benzene-1,3-dicarbonitrile
SMILESC=Cc1c(/C=C\C)n(C2C=CC=CC2c2c(C#N)cc(C#N)cc2C2=CCC(n3c4c(c5c3CC(C)C=C5)C=CC=CC4)C=C2)c2ccccc12
InChIInChI=1S/C47H40N4/c1-4-13-42-36(5-2)37-15-9-11-18-44(37)51(42)45-19-12-10-16-40(45)47-34(30-49)27-32(29-48)28-41(47)33-21-23-35(24-22-33)50-43-17-8-6-7-14-38(43)39-25-20-31(3)26-46(39)50/h4-16,18-23,25,27-28,31,35,40,45H,2,17,24,26H2,1,3H3/b13-4-
InChIKeyBUJBGQPMAQJDBA-PQMHYQBVSA-N
MW660.87 g/mol
LogP11.23
Rot. Bonds6

About 4-[6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]-5-[4-(3-methyl-4,6-dihydro-3H-cyclohepta[b]indol-5-yl)cyclohexa-1,5-dien-1-yl]benzene-1,3-dicarbonitrile

4-[6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]-5-[4-(3-methyl-4,6-dihydro-3H-cyclohepta[b]indol-5-yl)cyclohexa-1,5-dien-1-yl]benzene-1,3-dicarbonitrile (PubChem CID 155085800) has the molecular formula C47H40N4 and a molecular weight of 660.87 g/mol. Its IUPAC name is 4-[6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]-5-[4-(3-methyl-4,6-dihydro-3H-cyclohepta[b]indol-5-yl)cyclohexa-1,5-dien-1-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]-5-[4-(3-methyl-4,6-dihydro-3H-cyclohepta[b]indol-5-yl)cyclohexa-1,5-dien-1-yl]benzene-1,3-dicarbonitrile
PubChem CID155085800
Molecular FormulaC47H40N4
Molecular Weight660.87 g/mol
Exact Mass660.33
IUPAC Name4-[6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]-5-[4-(3-methyl-4,6-dihydro-3H-cyclohepta[b]indol-5-yl)cyclohexa-1,5-dien-1-yl]benzene-1,3-dicarbonitrile
SMILESC=Cc1c(/C=C\C)n(C2C=CC=CC2c2c(C#N)cc(C#N)cc2C2=CCC(n3c4c(c5c3CC(C)C=C5)C=CC=CC4)C=C2)c2ccccc12
InChIInChI=1S/C47H40N4/c1-4-13-42-36(5-2)37-15-9-11-18-44(37)51(42)45-19-12-10-16-40(45)47-34(30-49)27-32(29-48)28-41(47)33-21-23-35(24-22-33)50-43-17-8-6-7-14-38(43)39-25-20-31(3)26-46(39)50/h4-16,18-23,25,27-28,31,35,40,45H,2,17,24,26H2,1,3H3/b13-4-
InChIKeyBUJBGQPMAQJDBA-PQMHYQBVSA-N
XLogP11.23
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.87
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]-5-[4-(3-methyl-4,6-dihydro-3H-cyclohepta[b]indol-5-yl)cyclohexa-1,5-dien-1-yl]benzene-1,3-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]-5-[4-(3-methyl-4,6-dihydro-3H-cyclohepta[b]indol-5-yl)cyclohexa-1,5-dien-1-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 4-[6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]-5-[4-(3-methyl-4,6-dihydro-3H-cyclohepta[b]indol-5-yl)cyclohexa-1,5-dien-1-yl]benzene-1,3-dicarbonitrile (CID 155085800) is 4-[6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]-5-[4-(3-methyl-4,6-dihydro-3H-cyclohepta[b]indol-5-yl)cyclohexa-1,5-dien-1-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]-5-[4-(3-methyl-4,6-dihydro-3H-cyclohepta[b]indol-5-yl)cyclohexa-1,5-dien-1-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]-5-[4-(3-methyl-4,6-dihydro-3H-cyclohepta[b]indol-5-yl)cyclohexa-1,5-dien-1-yl]benzene-1,3-dicarbonitrile is C=Cc1c(/C=C\C)n(C2C=CC=CC2c2c(C#N)cc(C#N)cc2C2=CCC(n3c4c(c5c3CC(C)C=C5)C=CC=CC4)C=C2)c2ccccc12.
What is the InChIKey of 4-[6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]-5-[4-(3-methyl-4,6-dihydro-3H-cyclohepta[b]indol-5-yl)cyclohexa-1,5-dien-1-yl]benzene-1,3-dicarbonitrile?
The InChIKey is BUJBGQPMAQJDBA-PQMHYQBVSA-N. The full InChI is InChI=1S/C47H40N4/c1-4-13-42-36(5-2)37-15-9-11-18-44(37)51(42)45-19-12-10-16-40(45)47-34(30-49)27-32(29-48)28-41(47)33-21-23-35(24-22-33)50-43-17-8-6-7-14-38(43)39-25-20-31(3)26-46(39)50/h4-16,18-23,25,27-28,31,35,40,45H,2,17,24,26H2,1,3H3/b13-4-.
What are the key properties of 4-[6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]-5-[4-(3-methyl-4,6-dihydro-3H-cyclohepta[b]indol-5-yl)cyclohexa-1,5-dien-1-yl]benzene-1,3-dicarbonitrile?
4-[6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]-5-[4-(3-methyl-4,6-dihydro-3H-cyclohepta[b]indol-5-yl)cyclohexa-1,5-dien-1-yl]benzene-1,3-dicarbonitrile has a molecular weight of 660.87 g/mol, XLogP of 11.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]cyclohexa-2,4-dien-1-yl]-5-[4-(3-methyl-4,6-dihydro-3H-cyclohepta[b]indol-5-yl)cyclohexa-1,5-dien-1-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 155085800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).