(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

C48H30N4O4 — CID 59685487

IUPAC(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
SMILES[C-]#[N+]/C(=C\C=C\c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4cc(/C=C/C=C(\C#N)C(=O)O)ccc43)cc2)cc1)C(=O)O
InChIInChI=1S/C48H30N4O4/c1-50-42(48(55)56)13-7-9-32-17-27-46-41(29-32)39-12-3-5-15-44(39)52(46)37-24-20-34(21-25-37)33-18-22-36(23-19-33)51-43-14-4-2-11-38(43)40-28-31(16-26-45(40)51)8-6-10-35(30-49)47(53)54/h2-29H,(H,53,54)(H,55,56)/b8-6+,9-7+,35-10+,42-13-
InChIKeyMSWVJWZAAWCITE-YMZSUAKOSA-N
MW726.79 g/mol
LogP11.00
Rot. Bonds9

About (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

(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 (PubChem CID 59685487) has the molecular formula C48H30N4O4 and a molecular weight of 726.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59685487
Molecular FormulaC48H30N4O4
Molecular Weight726.79 g/mol
Exact Mass726.23
IUPAC Name(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
SMILES[C-]#[N+]/C(=C\C=C\c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4cc(/C=C/C=C(\C#N)C(=O)O)ccc43)cc2)cc1)C(=O)O
InChIInChI=1S/C48H30N4O4/c1-50-42(48(55)56)13-7-9-32-17-27-46-41(29-32)39-12-3-5-15-44(39)52(46)37-24-20-34(21-25-37)33-18-22-36(23-19-33)51-43-14-4-2-11-38(43)40-28-31(16-26-45(40)51)8-6-10-35(30-49)47(53)54/h2-29H,(H,53,54)(H,55,56)/b8-6+,9-7+,35-10+,42-13-
InChIKeyMSWVJWZAAWCITE-YMZSUAKOSA-N
XLogP11.00
TPSA112.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.79
LogP ≤ 511.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[9-[4-[4-[3-(4-carboxy-4-cyanobuta-1,3-dienyl)carbazol-9-yl]phenyl]phenyl]-9H-carbazol-9-ium-3-yl]-2-cyanopenta-2,4-dienoic acid
CID 147052758
(Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid
CID 177404494
2-isocyano-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 123932337
(2E,4E)-2-cyano-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]penta-2,4-dienoic acid
CID 88857698
2-[[4-[3-[9-[4-(2,2-dicyanoethenyl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]methylidene]propanedinitrile
CID 122397908
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483
3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 118268216
9-phenyl-3-[4-[3-(4-phenylphenyl)carbazol-9-yl]phenyl]carbazole
CID 126682013
3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158377312
3-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3,9-diphenyl-6-(9-phenylcarbazol-3-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158667860
2-cyano-5-[4-(4-phenylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]penta-2,4-dienoic acid
CID 90685061

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]/C(=C\C=C\c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4cc(/C=C/C=C(\C#N)C(=O)O)ccc43)cc2)cc1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is MSWVJWZAAWCITE-YMZSUAKOSA-N. The full InChI is InChI=1S/C48H30N4O4/c1-50-42(48(55)56)13-7-9-32-17-27-46-41(29-32)39-12-3-5-15-44(39)52(46)37-24-20-34(21-25-37)33-18-22-36(23-19-33)51-43-14-4-2-11-38(43)40-28-31(16-26-45(40)51)8-6-10-35(30-49)47(53)54/h2-29H,(H,53,54)(H,55,56)/b8-6+,9-7+,35-10+,42-13-.
What are the key properties of (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?
(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 has a molecular weight of 726.79 g/mol, XLogP of 11.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59685487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).