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

C48H31N4O4+ — CID 147052758

IUPAC5-[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
SMILESN#CC(=CC=Cc1ccc2c(c1)-c1ccccc1[NH+]2c1ccc(-c2ccc(-n3c4ccccc4c4cc(C=CC=C(C#N)C(=O)O)ccc43)cc2)cc1)C(=O)O
InChIInChI=1S/C48H30N4O4/c49-29-35(47(53)54)9-5-7-31-15-25-45-41(27-31)39-11-1-3-13-43(39)51(45)37-21-17-33(18-22-37)34-19-23-38(24-20-34)52-44-14-4-2-12-40(44)42-28-32(16-26-46(42)52)8-6-10-36(30-50)48(55)56/h1-28H,(H,53,54)(H,55,56)/p+1
InChIKeyBBQJKBXTEVDFNS-UHFFFAOYSA-O
MW727.80 g/mol
LogP9.71
Rot. Bonds9

About 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

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 (PubChem CID 147052758) has the molecular formula C48H31N4O4+ and a molecular weight of 727.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID147052758
Molecular FormulaC48H31N4O4+
Molecular Weight727.80 g/mol
Exact Mass727.23
IUPAC Name5-[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
SMILESN#CC(=CC=Cc1ccc2c(c1)-c1ccccc1[NH+]2c1ccc(-c2ccc(-n3c4ccccc4c4cc(C=CC=C(C#N)C(=O)O)ccc43)cc2)cc1)C(=O)O
InChIInChI=1S/C48H30N4O4/c49-29-35(47(53)54)9-5-7-31-15-25-45-41(27-31)39-11-1-3-13-43(39)51(45)37-21-17-33(18-22-37)34-19-23-38(24-20-34)52-44-14-4-2-12-40(44)42-28-32(16-26-46(42)52)8-6-10-36(30-50)48(55)56/h1-28H,(H,53,54)(H,55,56)/p+1
InChIKeyBBQJKBXTEVDFNS-UHFFFAOYSA-O
XLogP9.71
TPSA131.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.80
LogP ≤ 59.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 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 with MolForge

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Related Compounds

(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-phenyl-3-[9-(9-phenyl-9H-carbazol-9-ium-2-yl)carbazol-3-yl]carbazole
CID 163544201
(Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid
CID 177404494
(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-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 118268216
3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158377312
9-phenyl-3-[4-[3-(4-phenylphenyl)carbazol-9-yl]phenyl]carbazole
CID 126682013
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC(=CC=Cc1ccc2c(c1)-c1ccccc1[NH+]2c1ccc(-c2ccc(-n3c4ccccc4c4cc(C=CC=C(C#N)C(=O)O)ccc43)cc2)cc1)C(=O)O.
What is the InChIKey of 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?
The InChIKey is BBQJKBXTEVDFNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H30N4O4/c49-29-35(47(53)54)9-5-7-31-15-25-45-41(27-31)39-11-1-3-13-43(39)51(45)37-21-17-33(18-22-37)34-19-23-38(24-20-34)52-44-14-4-2-12-40(44)42-28-32(16-26-46(42)52)8-6-10-36(30-50)48(55)56/h1-28H,(H,53,54)(H,55,56)/p+1.
What are the key properties of 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?
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 has a molecular weight of 727.80 g/mol, XLogP of 9.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147052758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).