(Z)-3-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid

C41H39N3O4 — CID 138392504

IUPAC(Z)-3-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
SMILESCC(C)c1cc(C(C)C)c(-c2ccc(N(c3ccc(/C=C(/C#N)C(=O)O)cc3)c3ccc(/C=C(/C#N)C(=O)O)cc3)cc2)c(C(C)C)c1
InChIInChI=1S/C41H39N3O4/c1-25(2)31-21-37(26(3)4)39(38(22-31)27(5)6)30-11-17-36(18-12-30)44(34-13-7-28(8-14-34)19-32(23-42)40(45)46)35-15-9-29(10-16-35)20-33(24-43)41(47)48/h7-22,25-27H,1-6H3,(H,45,46)(H,47,48)/b32-19-,33-20-
InChIKeyIATMKMGTSLPKIQ-PCNBCNDESA-N
MW637.78 g/mol
LogP10.18
Rot. Bonds11

About (Z)-3-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid

(Z)-3-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 138392504) has the molecular formula C41H39N3O4 and a molecular weight of 637.78 g/mol. Its IUPAC name is (Z)-3-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID138392504
Molecular FormulaC41H39N3O4
Molecular Weight637.78 g/mol
Exact Mass637.29
IUPAC Name(Z)-3-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
SMILESCC(C)c1cc(C(C)C)c(-c2ccc(N(c3ccc(/C=C(/C#N)C(=O)O)cc3)c3ccc(/C=C(/C#N)C(=O)O)cc3)cc2)c(C(C)C)c1
InChIInChI=1S/C41H39N3O4/c1-25(2)31-21-37(26(3)4)39(38(22-31)27(5)6)30-11-17-36(18-12-30)44(34-13-7-28(8-14-34)19-32(23-42)40(45)46)35-15-9-29(10-16-35)20-33(24-43)41(47)48/h7-22,25-27H,1-6H3,(H,45,46)(H,47,48)/b32-19-,33-20-
InChIKeyIATMKMGTSLPKIQ-PCNBCNDESA-N
XLogP10.18
TPSA125.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 510.18
H-Bond Donors ≤ 52
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'}

Analyze (Z)-3-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]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-[(Z)-2-carboxy-2-cyanoethenyl]-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid (CID 138392504) is (Z)-3-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid is CC(C)c1cc(C(C)C)c(-c2ccc(N(c3ccc(/C=C(/C#N)C(=O)O)cc3)c3ccc(/C=C(/C#N)C(=O)O)cc3)cc2)c(C(C)C)c1.
What is the InChIKey of (Z)-3-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is IATMKMGTSLPKIQ-PCNBCNDESA-N. The full InChI is InChI=1S/C41H39N3O4/c1-25(2)31-21-37(26(3)4)39(38(22-31)27(5)6)30-11-17-36(18-12-30)44(34-13-7-28(8-14-34)19-32(23-42)40(45)46)35-15-9-29(10-16-35)20-33(24-43)41(47)48/h7-22,25-27H,1-6H3,(H,45,46)(H,47,48)/b32-19-,33-20-.
What are the key properties of (Z)-3-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid?
(Z)-3-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 637.78 g/mol, XLogP of 10.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[4-[(Z)-2-carboxy-2-cyanoethenyl]-N-[4-[2,4,6-tri(propan-2-yl)phenyl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 138392504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).