3-[(1E,3E)-2,4-bis(2,7-dimethylcarbazol-9-yl)-1-(methylideneamino)penta-1,3-dien-3-yl]benzonitrile

C41H34N4 — CID 146544168

IUPAC3-[(1E,3E)-2,4-bis(2,7-dimethylcarbazol-9-yl)-1-(methylideneamino)penta-1,3-dien-3-yl]benzonitrile
SMILESC=N/C=C(C(=C(/C)n1c2cc(C)ccc2c2ccc(C)cc21)\c1cccc(C#N)c1)/n1c2cc(C)ccc2c2ccc(C)cc21
InChIInChI=1S/C41H34N4/c1-25-10-14-32-33-15-11-26(2)19-37(33)44(36(32)18-25)29(5)41(31-9-7-8-30(22-31)23-42)40(24-43-6)45-38-20-27(3)12-16-34(38)35-17-13-28(4)21-39(35)45/h7-22,24H,6H2,1-5H3/b40-24+,41-29+
InChIKeyYYOPLCBNYTWIKQ-NYLINFGCSA-N
MW582.75 g/mol
LogP10.60
Rot. Bonds5

About 3-[(1E,3E)-2,4-bis(2,7-dimethylcarbazol-9-yl)-1-(methylideneamino)penta-1,3-dien-3-yl]benzonitrile

3-[(1E,3E)-2,4-bis(2,7-dimethylcarbazol-9-yl)-1-(methylideneamino)penta-1,3-dien-3-yl]benzonitrile (PubChem CID 146544168) has the molecular formula C41H34N4 and a molecular weight of 582.75 g/mol. Its IUPAC name is 3-[(1E,3E)-2,4-bis(2,7-dimethylcarbazol-9-yl)-1-(methylideneamino)penta-1,3-dien-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[(1E,3E)-2,4-bis(2,7-dimethylcarbazol-9-yl)-1-(methylideneamino)penta-1,3-dien-3-yl]benzonitrile
PubChem CID146544168
Molecular FormulaC41H34N4
Molecular Weight582.75 g/mol
Exact Mass582.28
IUPAC Name3-[(1E,3E)-2,4-bis(2,7-dimethylcarbazol-9-yl)-1-(methylideneamino)penta-1,3-dien-3-yl]benzonitrile
SMILESC=N/C=C(C(=C(/C)n1c2cc(C)ccc2c2ccc(C)cc21)\c1cccc(C#N)c1)/n1c2cc(C)ccc2c2ccc(C)cc21
InChIInChI=1S/C41H34N4/c1-25-10-14-32-33-15-11-26(2)19-37(33)44(36(32)18-25)29(5)41(31-9-7-8-30(22-31)23-42)40(24-43-6)45-38-20-27(3)12-16-34(38)35-17-13-28(4)21-39(35)45/h7-22,24H,6H2,1-5H3/b40-24+,41-29+
InChIKeyYYOPLCBNYTWIKQ-NYLINFGCSA-N
XLogP10.60
TPSA46.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E)-2,4-bis(2,7-dimethylcarbazol-9-yl)-1-(methylideneamino)penta-1,3-dien-3-yl]benzonitrile?
The IUPAC name of 3-[(1E,3E)-2,4-bis(2,7-dimethylcarbazol-9-yl)-1-(methylideneamino)penta-1,3-dien-3-yl]benzonitrile (CID 146544168) is 3-[(1E,3E)-2,4-bis(2,7-dimethylcarbazol-9-yl)-1-(methylideneamino)penta-1,3-dien-3-yl]benzonitrile.
What is the SMILES notation for 3-[(1E,3E)-2,4-bis(2,7-dimethylcarbazol-9-yl)-1-(methylideneamino)penta-1,3-dien-3-yl]benzonitrile?
The canonical SMILES for 3-[(1E,3E)-2,4-bis(2,7-dimethylcarbazol-9-yl)-1-(methylideneamino)penta-1,3-dien-3-yl]benzonitrile is C=N/C=C(C(=C(/C)n1c2cc(C)ccc2c2ccc(C)cc21)\c1cccc(C#N)c1)/n1c2cc(C)ccc2c2ccc(C)cc21.
What is the InChIKey of 3-[(1E,3E)-2,4-bis(2,7-dimethylcarbazol-9-yl)-1-(methylideneamino)penta-1,3-dien-3-yl]benzonitrile?
The InChIKey is YYOPLCBNYTWIKQ-NYLINFGCSA-N. The full InChI is InChI=1S/C41H34N4/c1-25-10-14-32-33-15-11-26(2)19-37(33)44(36(32)18-25)29(5)41(31-9-7-8-30(22-31)23-42)40(24-43-6)45-38-20-27(3)12-16-34(38)35-17-13-28(4)21-39(35)45/h7-22,24H,6H2,1-5H3/b40-24+,41-29+.
What are the key properties of 3-[(1E,3E)-2,4-bis(2,7-dimethylcarbazol-9-yl)-1-(methylideneamino)penta-1,3-dien-3-yl]benzonitrile?
3-[(1E,3E)-2,4-bis(2,7-dimethylcarbazol-9-yl)-1-(methylideneamino)penta-1,3-dien-3-yl]benzonitrile has a molecular weight of 582.75 g/mol, XLogP of 10.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E)-2,4-bis(2,7-dimethylcarbazol-9-yl)-1-(methylideneamino)penta-1,3-dien-3-yl]benzonitrile is sourced from PubChem (CID 146544168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).