(2E,4E,6E)-7-[1-[9-(4-butan-2-ylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyano-7-[1-[9-(4-propylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]hepta-2,4,6-trienoic acid

C67H57N5O2 — CID 88907079

IUPAC(2E,4E,6E)-7-[1-[9-(4-butan-2-ylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyano-7-[1-[9-(4-propylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]hepta-2,4,6-trienoic acid
SMILESCCCc1ccc(-n2c3ccccc3c3ccc(N4CCc5cc(/C(=C\C=C\C=C(/C#N)C(=O)O)c6ccc7c(c6)CCN7c6ccc7c8ccccc8n(-c8ccc(C(C)CC)cc8)c7c6)ccc54)cc32)cc1
InChIInChI=1S/C67H57N5O2/c1-4-12-45-19-25-52(26-20-45)71-63-17-10-8-15-57(63)59-31-29-54(41-65(59)71)69-37-35-49-39-47(23-33-61(49)69)56(14-7-6-13-51(43-68)67(73)74)48-24-34-62-50(40-48)36-38-70(62)55-30-32-60-58-16-9-11-18-64(58)72(66(60)42-55)53-27-21-46(22-28-53)44(3)5-2/h6-11,13-34,39-42,44H,4-5,12,35-38H2,1-3H3,(H,73,74)/b7-6+,51-13+,56-14+
InChIKeyLHBYDGZZCREJHG-IRJPMYJPSA-N
MW964.23 g/mol
LogP16.26
Rot. Bonds13

About (2E,4E,6E)-7-[1-[9-(4-butan-2-ylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyano-7-[1-[9-(4-propylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]hepta-2,4,6-trienoic acid

(2E,4E,6E)-7-[1-[9-(4-butan-2-ylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyano-7-[1-[9-(4-propylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]hepta-2,4,6-trienoic acid (PubChem CID 88907079) has the molecular formula C67H57N5O2 and a molecular weight of 964.23 g/mol. Its IUPAC name is (2E,4E,6E)-7-[1-[9-(4-butan-2-ylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyano-7-[1-[9-(4-propylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-[1-[9-(4-butan-2-ylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyano-7-[1-[9-(4-propylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]hepta-2,4,6-trienoic acid
PubChem CID88907079
Molecular FormulaC67H57N5O2
Molecular Weight964.23 g/mol
Exact Mass963.45
IUPAC Name(2E,4E,6E)-7-[1-[9-(4-butan-2-ylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyano-7-[1-[9-(4-propylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]hepta-2,4,6-trienoic acid
SMILESCCCc1ccc(-n2c3ccccc3c3ccc(N4CCc5cc(/C(=C\C=C\C=C(/C#N)C(=O)O)c6ccc7c(c6)CCN7c6ccc7c8ccccc8n(-c8ccc(C(C)CC)cc8)c7c6)ccc54)cc32)cc1
InChIInChI=1S/C67H57N5O2/c1-4-12-45-19-25-52(26-20-45)71-63-17-10-8-15-57(63)59-31-29-54(41-65(59)71)69-37-35-49-39-47(23-33-61(49)69)56(14-7-6-13-51(43-68)67(73)74)48-24-34-62-50(40-48)36-38-70(62)55-30-32-60-58-16-9-11-18-64(58)72(66(60)42-55)53-27-21-46(22-28-53)44(3)5-2/h6-11,13-34,39-42,44H,4-5,12,35-38H2,1-3H3,(H,73,74)/b7-6+,51-13+,56-14+
InChIKeyLHBYDGZZCREJHG-IRJPMYJPSA-N
XLogP16.26
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.23
LogP ≤ 516.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6E)-7-[1-[9-(4-butan-2-ylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyano-7-[1-[9-(4-propylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]hepta-2,4,6-trienoic acid with MolForge

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Related Compounds

(2E,4E,6E)-7-[1-[4-[2-(4-butyl-N-methylanilino)phenyl]phenyl]-2,3-dihydroindol-5-yl]-7-[1-[9-(4-butylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyanohepta-2,4,6-trienoic acid
CID 143370055
(2E,4E,6E)-7-[1-(4-butan-2-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyano-7-[4-(N-phenylanilino)phenyl]hepta-2,4,6-trienoic acid
CID 88907076
2-cyano-5-[1-(4-hexylphenyl)-2,3-dihydroindol-5-yl]penta-2,4-dienoic acid
CID 91260674
3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid
CID 91395337
1-methyl-6-[2-[1-(9-phenylcarbazol-3-yl)-2,3-dihydroindol-5-yl]ethenyl]pyridin-1-ium-3-carboxylic acid
CID 77439746
3-butan-2-yl-9-phenylcarbazole
CID 23520668
(Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid
CID 177404494
21-phenyl-10-(4-propylphenyl)-10,21-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaen-20-one
CID 123790370
(2E,4E)-5-[9-[4-[4-[3-[(1E,3Z)-4-carboxy-4-isocyanobuta-1,3-dienyl]carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]-2-cyanopenta-2,4-dienoic acid
CID 59685487
9-(4-propylphenyl)-3-[6-[9-(4-propylphenyl)carbazol-3-yl]-9H-fluoren-3-yl]carbazole
CID 158482267
3-oxo-2-phenyl-4-[3-[1-(4-propylphenyl)-2,3-dihydroindol-5-yl]propa-1,2-dienyl]-1H-pyrazole-5-carboxylic acid
CID 91065692
4-(2,7-diethylcarbazol-9-yl)benzoic acid
CID 139957754

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-[1-[9-(4-butan-2-ylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyano-7-[1-[9-(4-propylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]hepta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-[1-[9-(4-butan-2-ylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyano-7-[1-[9-(4-propylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]hepta-2,4,6-trienoic acid (CID 88907079) is (2E,4E,6E)-7-[1-[9-(4-butan-2-ylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyano-7-[1-[9-(4-propylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]hepta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-7-[1-[9-(4-butan-2-ylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyano-7-[1-[9-(4-propylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]hepta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-[1-[9-(4-butan-2-ylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyano-7-[1-[9-(4-propylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]hepta-2,4,6-trienoic acid is CCCc1ccc(-n2c3ccccc3c3ccc(N4CCc5cc(/C(=C\C=C\C=C(/C#N)C(=O)O)c6ccc7c(c6)CCN7c6ccc7c8ccccc8n(-c8ccc(C(C)CC)cc8)c7c6)ccc54)cc32)cc1.
What is the InChIKey of (2E,4E,6E)-7-[1-[9-(4-butan-2-ylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyano-7-[1-[9-(4-propylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]hepta-2,4,6-trienoic acid?
The InChIKey is LHBYDGZZCREJHG-IRJPMYJPSA-N. The full InChI is InChI=1S/C67H57N5O2/c1-4-12-45-19-25-52(26-20-45)71-63-17-10-8-15-57(63)59-31-29-54(41-65(59)71)69-37-35-49-39-47(23-33-61(49)69)56(14-7-6-13-51(43-68)67(73)74)48-24-34-62-50(40-48)36-38-70(62)55-30-32-60-58-16-9-11-18-64(58)72(66(60)42-55)53-27-21-46(22-28-53)44(3)5-2/h6-11,13-34,39-42,44H,4-5,12,35-38H2,1-3H3,(H,73,74)/b7-6+,51-13+,56-14+.
What are the key properties of (2E,4E,6E)-7-[1-[9-(4-butan-2-ylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyano-7-[1-[9-(4-propylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]hepta-2,4,6-trienoic acid?
(2E,4E,6E)-7-[1-[9-(4-butan-2-ylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyano-7-[1-[9-(4-propylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]hepta-2,4,6-trienoic acid has a molecular weight of 964.23 g/mol, XLogP of 16.26, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-[1-[9-(4-butan-2-ylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyano-7-[1-[9-(4-propylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]hepta-2,4,6-trienoic acid is sourced from PubChem (CID 88907079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).