(Z)-3-hydroxy-1-[6-[(Z)-3-hydroxy-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]-9-methylcarbazol-3-yl]-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one

C55H41N3O4 — CID 136742144

IUPAC(Z)-3-hydroxy-1-[6-[(Z)-3-hydroxy-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]-9-methylcarbazol-3-yl]-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
SMILESCn1c2ccc(C(=O)/C=C(\O)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2c2cc(C(=O)/C=C(\O)c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc21
InChIInChI=1S/C55H41N3O4/c1-56-50-32-26-40(54(61)36-52(59)38-22-28-46(29-23-38)57(42-14-6-2-7-15-42)43-16-8-3-9-17-43)34-48(50)49-35-41(27-33-51(49)56)55(62)37-53(60)39-24-30-47(31-25-39)58(44-18-10-4-11-19-44)45-20-12-5-13-21-45/h2-37,59-60H,1H3/b52-36-,53-37-
InChIKeyRBQUYRGIZBNSEL-YAVJFOIKSA-N
MW807.95 g/mol
LogP13.83
Rot. Bonds12

About (Z)-3-hydroxy-1-[6-[(Z)-3-hydroxy-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]-9-methylcarbazol-3-yl]-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one

(Z)-3-hydroxy-1-[6-[(Z)-3-hydroxy-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]-9-methylcarbazol-3-yl]-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one (PubChem CID 136742144) has the molecular formula C55H41N3O4 and a molecular weight of 807.95 g/mol. Its IUPAC name is (Z)-3-hydroxy-1-[6-[(Z)-3-hydroxy-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]-9-methylcarbazol-3-yl]-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-hydroxy-1-[6-[(Z)-3-hydroxy-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]-9-methylcarbazol-3-yl]-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
PubChem CID136742144
Molecular FormulaC55H41N3O4
Molecular Weight807.95 g/mol
Exact Mass807.31
IUPAC Name(Z)-3-hydroxy-1-[6-[(Z)-3-hydroxy-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]-9-methylcarbazol-3-yl]-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one
SMILESCn1c2ccc(C(=O)/C=C(\O)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2c2cc(C(=O)/C=C(\O)c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc21
InChIInChI=1S/C55H41N3O4/c1-56-50-32-26-40(54(61)36-52(59)38-22-28-46(29-23-38)57(42-14-6-2-7-15-42)43-16-8-3-9-17-43)34-48(50)49-35-41(27-33-51(49)56)55(62)37-53(60)39-24-30-47(31-25-39)58(44-18-10-4-11-19-44)45-20-12-5-13-21-45/h2-37,59-60H,1H3/b52-36-,53-37-
InChIKeyRBQUYRGIZBNSEL-YAVJFOIKSA-N
XLogP13.83
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.95
LogP ≤ 513.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-hydroxy-1-[6-[(Z)-3-hydroxy-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]-9-methylcarbazol-3-yl]-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one with MolForge

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Related Compounds

3-methyl-1-[4-(N-phenylanilino)phenyl]but-2-en-1-one
CID 146008386
9-methyl-2-N,2-N,7-N,7-N-tetraphenylcarbazole-2,7-diamine
CID 121465213
3-N,3-N,6-N,6-N-tetrakis[4-(dimethylamino)phenyl]-9-methylcarbazole-3,6-diamine
CID 143236484
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);zinc
CID 5369713
N-[4-[4-(5-methylbenzo[b]carbazol-2-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 126631207
1,9-dimethyl-6-(N-phenylanilino)pyrido[3,4-b]indole-3-carboxylic acid
CID 172797690
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate
CID 6477791
N-(4-carbazol-9-ylphenyl)-4-(9-methylcarbazol-3-yl)-N-phenylaniline
CID 59501739
CID 6477793
CID 6477793
N-[4-(9-methylcarbazol-3-yl)phenyl]-N-phenylnaphthalen-2-amine
CID 126631436
[4-[bis(9-ethylcarbazol-3-yl)amino]phenyl]-phenylmethanone
CID 177399395
2,2-dimethyl-1-[4-(N-phenylanilino)phenyl]propan-1-one
CID 86015033

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-1-[6-[(Z)-3-hydroxy-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]-9-methylcarbazol-3-yl]-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one?
The IUPAC name of (Z)-3-hydroxy-1-[6-[(Z)-3-hydroxy-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]-9-methylcarbazol-3-yl]-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one (CID 136742144) is (Z)-3-hydroxy-1-[6-[(Z)-3-hydroxy-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]-9-methylcarbazol-3-yl]-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-hydroxy-1-[6-[(Z)-3-hydroxy-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]-9-methylcarbazol-3-yl]-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-hydroxy-1-[6-[(Z)-3-hydroxy-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]-9-methylcarbazol-3-yl]-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one is Cn1c2ccc(C(=O)/C=C(\O)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2c2cc(C(=O)/C=C(\O)c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc21.
What is the InChIKey of (Z)-3-hydroxy-1-[6-[(Z)-3-hydroxy-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]-9-methylcarbazol-3-yl]-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one?
The InChIKey is RBQUYRGIZBNSEL-YAVJFOIKSA-N. The full InChI is InChI=1S/C55H41N3O4/c1-56-50-32-26-40(54(61)36-52(59)38-22-28-46(29-23-38)57(42-14-6-2-7-15-42)43-16-8-3-9-17-43)34-48(50)49-35-41(27-33-51(49)56)55(62)37-53(60)39-24-30-47(31-25-39)58(44-18-10-4-11-19-44)45-20-12-5-13-21-45/h2-37,59-60H,1H3/b52-36-,53-37-.
What are the key properties of (Z)-3-hydroxy-1-[6-[(Z)-3-hydroxy-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]-9-methylcarbazol-3-yl]-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one?
(Z)-3-hydroxy-1-[6-[(Z)-3-hydroxy-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]-9-methylcarbazol-3-yl]-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one has a molecular weight of 807.95 g/mol, XLogP of 13.83, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-1-[6-[(Z)-3-hydroxy-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]-9-methylcarbazol-3-yl]-3-[4-(N-phenylanilino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 136742144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).