[[(1E,4E)-1,5-bis(9-ethylcarbazol-3-yl)penta-1,4-dien-3-ylidene]amino] benzoate

C40H33N3O2 — CID 156769873

IUPAC[[(1E,4E)-1,5-bis(9-ethylcarbazol-3-yl)penta-1,4-dien-3-ylidene]amino] benzoate
SMILESCCn1c2ccccc2c2cc(/C=C/C(/C=C/c3ccc4c(c3)c3ccccc3n4CC)=NOC(=O)c3ccccc3)ccc21
InChIInChI=1S/C40H33N3O2/c1-3-42-36-16-10-8-14-32(36)34-26-28(20-24-38(34)42)18-22-31(41-45-40(44)30-12-6-5-7-13-30)23-19-29-21-25-39-35(27-29)33-15-9-11-17-37(33)43(39)4-2/h5-27H,3-4H2,1-2H3/b22-18+,23-19+
InChIKeyVWRJHWKJJFFQEB-DPIBHUQISA-N
MW587.72 g/mol
LogP9.88
Rot. Bonds8

About [[(1E,4E)-1,5-bis(9-ethylcarbazol-3-yl)penta-1,4-dien-3-ylidene]amino] benzoate

[[(1E,4E)-1,5-bis(9-ethylcarbazol-3-yl)penta-1,4-dien-3-ylidene]amino] benzoate (PubChem CID 156769873) has the molecular formula C40H33N3O2 and a molecular weight of 587.72 g/mol. Its IUPAC name is [[(1E,4E)-1,5-bis(9-ethylcarbazol-3-yl)penta-1,4-dien-3-ylidene]amino] benzoate.

Molecular Properties

Compound Name[[(1E,4E)-1,5-bis(9-ethylcarbazol-3-yl)penta-1,4-dien-3-ylidene]amino] benzoate
PubChem CID156769873
Molecular FormulaC40H33N3O2
Molecular Weight587.72 g/mol
Exact Mass587.26
IUPAC Name[[(1E,4E)-1,5-bis(9-ethylcarbazol-3-yl)penta-1,4-dien-3-ylidene]amino] benzoate
SMILESCCn1c2ccccc2c2cc(/C=C/C(/C=C/c3ccc4c(c3)c3ccccc3n4CC)=NOC(=O)c3ccccc3)ccc21
InChIInChI=1S/C40H33N3O2/c1-3-42-36-16-10-8-14-32(36)34-26-28(20-24-38(34)42)18-22-31(41-45-40(44)30-12-6-5-7-13-30)23-19-29-21-25-39-35(27-29)33-15-9-11-17-37(33)43(39)4-2/h5-27H,3-4H2,1-2H3/b22-18+,23-19+
InChIKeyVWRJHWKJJFFQEB-DPIBHUQISA-N
XLogP9.88
TPSA48.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-ethyl-3-(9-ethylcarbazol-3-yl)prop-2-enamide
CID 55394225
2-[(E)-3-(9-ethylcarbazol-3-yl)-1-phenylprop-2-enylidene]propanedinitrile
CID 102262296
[[4-cyclopropyl-1-(9-ethylcarbazol-3-yl)-1-oxobutan-2-ylidene]amino] benzoate
CID 123139814
1-(2-aminophenyl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one
CID 71372095
(3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile
CID 171377802
(1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one
CID 58442655
(E)-3-(9-ethylcarbazol-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 29198621
(1E,4E)-1-(9-ethylcarbazol-3-yl)-5-(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one
CID 89057721
1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;9-ethyl-3-[2-[4-[4-[2-(9-ethylcarbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]carbazole
CID 161385391
(5-methyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(9-ethylcarbazol-3-yl)prop-2-enoate
CID 35240480
3-(9-ethylcarbazol-3-yl)-2-fluoroprop-2-enoic acid
CID 79736980
acetic acid;9-ethylcarbazol-3-amine
CID 68649355

Frequently Asked Questions

What is the IUPAC name of [[(1E,4E)-1,5-bis(9-ethylcarbazol-3-yl)penta-1,4-dien-3-ylidene]amino] benzoate?
The IUPAC name of [[(1E,4E)-1,5-bis(9-ethylcarbazol-3-yl)penta-1,4-dien-3-ylidene]amino] benzoate (CID 156769873) is [[(1E,4E)-1,5-bis(9-ethylcarbazol-3-yl)penta-1,4-dien-3-ylidene]amino] benzoate.
What is the SMILES notation for [[(1E,4E)-1,5-bis(9-ethylcarbazol-3-yl)penta-1,4-dien-3-ylidene]amino] benzoate?
The canonical SMILES for [[(1E,4E)-1,5-bis(9-ethylcarbazol-3-yl)penta-1,4-dien-3-ylidene]amino] benzoate is CCn1c2ccccc2c2cc(/C=C/C(/C=C/c3ccc4c(c3)c3ccccc3n4CC)=NOC(=O)c3ccccc3)ccc21.
What is the InChIKey of [[(1E,4E)-1,5-bis(9-ethylcarbazol-3-yl)penta-1,4-dien-3-ylidene]amino] benzoate?
The InChIKey is VWRJHWKJJFFQEB-DPIBHUQISA-N. The full InChI is InChI=1S/C40H33N3O2/c1-3-42-36-16-10-8-14-32(36)34-26-28(20-24-38(34)42)18-22-31(41-45-40(44)30-12-6-5-7-13-30)23-19-29-21-25-39-35(27-29)33-15-9-11-17-37(33)43(39)4-2/h5-27H,3-4H2,1-2H3/b22-18+,23-19+.
What are the key properties of [[(1E,4E)-1,5-bis(9-ethylcarbazol-3-yl)penta-1,4-dien-3-ylidene]amino] benzoate?
[[(1E,4E)-1,5-bis(9-ethylcarbazol-3-yl)penta-1,4-dien-3-ylidene]amino] benzoate has a molecular weight of 587.72 g/mol, XLogP of 9.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1E,4E)-1,5-bis(9-ethylcarbazol-3-yl)penta-1,4-dien-3-ylidene]amino] benzoate is sourced from PubChem (CID 156769873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).