(Z)-3-[4-[4-[4-[4-[(E)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-N-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-4-methylcyclohexa-1,5-dien-1-yl]anilino]-N-(3-methylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid

C70H55N7O6 — CID 163947323

IUPAC(Z)-3-[4-[4-[4-[4-[(E)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-N-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-4-methylcyclohexa-1,5-dien-1-yl]anilino]-N-(3-methylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
SMILESCc1cccc(N(c2ccc(/C=C(/C#N)C(=O)O)cc2)c2ccc(N(C3=CCC(C)(N(c4ccc(/C=C(/C#N)C(=O)O)cc4)c4cccc(C)c4)C=C3)c3ccc(N(c4ccc(/C=C(\C#N)C(=O)O)cc4)c4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C70H55N7O6/c1-47-8-5-11-64(38-47)75(56-20-14-50(15-21-56)41-53(44-71)67(78)79)60-30-26-58(27-31-60)74(59-28-32-61(33-29-59)76(65-12-6-9-48(2)39-65)57-22-16-51(17-23-57)42-54(45-72)68(80)81)62-34-36-70(4,37-35-62)77(66-13-7-10-49(3)40-66)63-24-18-52(19-25-63)43-55(46-73)69(82)83/h5-36,38-43H,37H2,1-4H3,(H,78,79)(H,80,81)(H,82,83)/b53-41-,54-42+,55-43-
InChIKeyRWGPGCYYAHCZIX-AIBDELAJSA-N
MW1090.25 g/mol
LogP16.11
Rot. Bonds18

About (Z)-3-[4-[4-[4-[4-[(E)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-N-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-4-methylcyclohexa-1,5-dien-1-yl]anilino]-N-(3-methylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid

(Z)-3-[4-[4-[4-[4-[(E)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-N-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-4-methylcyclohexa-1,5-dien-1-yl]anilino]-N-(3-methylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 163947323) has the molecular formula C70H55N7O6 and a molecular weight of 1090.25 g/mol. Its IUPAC name is (Z)-3-[4-[4-[4-[4-[(E)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-N-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-4-methylcyclohexa-1,5-dien-1-yl]anilino]-N-(3-methylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-[4-[4-[4-[(E)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-N-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-4-methylcyclohexa-1,5-dien-1-yl]anilino]-N-(3-methylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID163947323
Molecular FormulaC70H55N7O6
Molecular Weight1090.25 g/mol
Exact Mass1089.42
IUPAC Name(Z)-3-[4-[4-[4-[4-[(E)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-N-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-4-methylcyclohexa-1,5-dien-1-yl]anilino]-N-(3-methylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
SMILESCc1cccc(N(c2ccc(/C=C(/C#N)C(=O)O)cc2)c2ccc(N(C3=CCC(C)(N(c4ccc(/C=C(/C#N)C(=O)O)cc4)c4cccc(C)c4)C=C3)c3ccc(N(c4ccc(/C=C(\C#N)C(=O)O)cc4)c4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C70H55N7O6/c1-47-8-5-11-64(38-47)75(56-20-14-50(15-21-56)41-53(44-71)67(78)79)60-30-26-58(27-31-60)74(59-28-32-61(33-29-59)76(65-12-6-9-48(2)39-65)57-22-16-51(17-23-57)42-54(45-72)68(80)81)62-34-36-70(4,37-35-62)77(66-13-7-10-49(3)40-66)63-24-18-52(19-25-63)43-55(46-73)69(82)83/h5-36,38-43H,37H2,1-4H3,(H,78,79)(H,80,81)(H,82,83)/b53-41-,54-42+,55-43-
InChIKeyRWGPGCYYAHCZIX-AIBDELAJSA-N
XLogP16.11
TPSA196.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001090.25
LogP ≤ 516.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-[4-[4-[4-[(E)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-N-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-4-methylcyclohexa-1,5-dien-1-yl]anilino]-N-(3-methylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[4-[4-[4-[(E)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-N-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-4-methylcyclohexa-1,5-dien-1-yl]anilino]-N-(3-methylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[4-[4-[4-[4-[(E)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-N-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-4-methylcyclohexa-1,5-dien-1-yl]anilino]-N-(3-methylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid (CID 163947323) is (Z)-3-[4-[4-[4-[4-[(E)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-N-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-4-methylcyclohexa-1,5-dien-1-yl]anilino]-N-(3-methylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-[4-[4-[4-[(E)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-N-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-4-methylcyclohexa-1,5-dien-1-yl]anilino]-N-(3-methylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-[4-[4-[4-[(E)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-N-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-4-methylcyclohexa-1,5-dien-1-yl]anilino]-N-(3-methylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid is Cc1cccc(N(c2ccc(/C=C(/C#N)C(=O)O)cc2)c2ccc(N(C3=CCC(C)(N(c4ccc(/C=C(/C#N)C(=O)O)cc4)c4cccc(C)c4)C=C3)c3ccc(N(c4ccc(/C=C(\C#N)C(=O)O)cc4)c4cccc(C)c4)cc3)cc2)c1.
What is the InChIKey of (Z)-3-[4-[4-[4-[4-[(E)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-N-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-4-methylcyclohexa-1,5-dien-1-yl]anilino]-N-(3-methylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is RWGPGCYYAHCZIX-AIBDELAJSA-N. The full InChI is InChI=1S/C70H55N7O6/c1-47-8-5-11-64(38-47)75(56-20-14-50(15-21-56)41-53(44-71)67(78)79)60-30-26-58(27-31-60)74(59-28-32-61(33-29-59)76(65-12-6-9-48(2)39-65)57-22-16-51(17-23-57)42-54(45-72)68(80)81)62-34-36-70(4,37-35-62)77(66-13-7-10-49(3)40-66)63-24-18-52(19-25-63)43-55(46-73)69(82)83/h5-36,38-43H,37H2,1-4H3,(H,78,79)(H,80,81)(H,82,83)/b53-41-,54-42+,55-43-.
What are the key properties of (Z)-3-[4-[4-[4-[4-[(E)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-N-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-4-methylcyclohexa-1,5-dien-1-yl]anilino]-N-(3-methylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid?
(Z)-3-[4-[4-[4-[4-[(E)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-N-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-4-methylcyclohexa-1,5-dien-1-yl]anilino]-N-(3-methylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 1090.25 g/mol, XLogP of 16.11, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[4-[4-[4-[(E)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-N-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-(3-methylphenyl)anilino]-4-methylcyclohexa-1,5-dien-1-yl]anilino]-N-(3-methylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 163947323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).