(E)-3-[(3E)-3-[[4-(N-[4-(N-[4-[(E)-[3-[(Z)-2-carboxy-2-isocyanoethenyl]cyclopent-2-en-1-ylidene]methyl]phenyl]anilino)phenyl]anilino)phenyl]methylidene]cyclopenten-1-yl]-2-cyanoprop-2-enoic acid

C50H38N4O4 — CID 59685474

IUPAC(E)-3-[(3E)-3-[[4-(N-[4-(N-[4-[(E)-[3-[(Z)-2-carboxy-2-isocyanoethenyl]cyclopent-2-en-1-ylidene]methyl]phenyl]anilino)phenyl]anilino)phenyl]methylidene]cyclopenten-1-yl]-2-cyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\C1=C/C(=C/c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccc(/C=C5/C=C(/C=C(\C#N)C(=O)O)CC5)cc4)cc3)cc2)CC1)C(=O)O
InChIInChI=1S/C50H38N4O4/c1-52-48(50(57)58)33-40-15-13-38(31-40)29-36-18-22-45(23-19-36)54(43-10-6-3-7-11-43)47-26-24-46(25-27-47)53(42-8-4-2-5-9-42)44-20-16-35(17-21-44)28-37-12-14-39(30-37)32-41(34-51)49(55)56/h2-11,16-33H,12-15H2,(H,55,56)(H,57,58)/b37-28+,38-29+,41-32+,48-33-
InChIKeyQDMNOPSXDKRKCG-GVXXYNEPSA-N
MW758.88 g/mol
LogP12.26
Rot. Bonds12

About (E)-3-[(3E)-3-[[4-(N-[4-(N-[4-[(E)-[3-[(Z)-2-carboxy-2-isocyanoethenyl]cyclopent-2-en-1-ylidene]methyl]phenyl]anilino)phenyl]anilino)phenyl]methylidene]cyclopenten-1-yl]-2-cyanoprop-2-enoic acid

(E)-3-[(3E)-3-[[4-(N-[4-(N-[4-[(E)-[3-[(Z)-2-carboxy-2-isocyanoethenyl]cyclopent-2-en-1-ylidene]methyl]phenyl]anilino)phenyl]anilino)phenyl]methylidene]cyclopenten-1-yl]-2-cyanoprop-2-enoic acid (PubChem CID 59685474) has the molecular formula C50H38N4O4 and a molecular weight of 758.88 g/mol. Its IUPAC name is (E)-3-[(3E)-3-[[4-(N-[4-(N-[4-[(E)-[3-[(Z)-2-carboxy-2-isocyanoethenyl]cyclopent-2-en-1-ylidene]methyl]phenyl]anilino)phenyl]anilino)phenyl]methylidene]cyclopenten-1-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(3E)-3-[[4-(N-[4-(N-[4-[(E)-[3-[(Z)-2-carboxy-2-isocyanoethenyl]cyclopent-2-en-1-ylidene]methyl]phenyl]anilino)phenyl]anilino)phenyl]methylidene]cyclopenten-1-yl]-2-cyanoprop-2-enoic acid
PubChem CID59685474
Molecular FormulaC50H38N4O4
Molecular Weight758.88 g/mol
Exact Mass758.29
IUPAC Name(E)-3-[(3E)-3-[[4-(N-[4-(N-[4-[(E)-[3-[(Z)-2-carboxy-2-isocyanoethenyl]cyclopent-2-en-1-ylidene]methyl]phenyl]anilino)phenyl]anilino)phenyl]methylidene]cyclopenten-1-yl]-2-cyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\C1=C/C(=C/c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccc(/C=C5/C=C(/C=C(\C#N)C(=O)O)CC5)cc4)cc3)cc2)CC1)C(=O)O
InChIInChI=1S/C50H38N4O4/c1-52-48(50(57)58)33-40-15-13-38(31-40)29-36-18-22-45(23-19-36)54(43-10-6-3-7-11-43)47-26-24-46(25-27-47)53(42-8-4-2-5-9-42)44-20-16-35(17-21-44)28-37-12-14-39(30-37)32-41(34-51)49(55)56/h2-11,16-33H,12-15H2,(H,55,56)(H,57,58)/b37-28+,38-29+,41-32+,48-33-
InChIKeyQDMNOPSXDKRKCG-GVXXYNEPSA-N
XLogP12.26
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.88
LogP ≤ 512.26
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3E)-3-[[4-(N-[4-(N-[4-[(E)-[3-[(Z)-2-carboxy-2-isocyanoethenyl]cyclopent-2-en-1-ylidene]methyl]phenyl]anilino)phenyl]anilino)phenyl]methylidene]cyclopenten-1-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[(3E)-3-[[4-(N-[4-(N-[4-[(E)-[3-[(Z)-2-carboxy-2-isocyanoethenyl]cyclopent-2-en-1-ylidene]methyl]phenyl]anilino)phenyl]anilino)phenyl]methylidene]cyclopenten-1-yl]-2-cyanoprop-2-enoic acid (CID 59685474) is (E)-3-[(3E)-3-[[4-(N-[4-(N-[4-[(E)-[3-[(Z)-2-carboxy-2-isocyanoethenyl]cyclopent-2-en-1-ylidene]methyl]phenyl]anilino)phenyl]anilino)phenyl]methylidene]cyclopenten-1-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[(3E)-3-[[4-(N-[4-(N-[4-[(E)-[3-[(Z)-2-carboxy-2-isocyanoethenyl]cyclopent-2-en-1-ylidene]methyl]phenyl]anilino)phenyl]anilino)phenyl]methylidene]cyclopenten-1-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[(3E)-3-[[4-(N-[4-(N-[4-[(E)-[3-[(Z)-2-carboxy-2-isocyanoethenyl]cyclopent-2-en-1-ylidene]methyl]phenyl]anilino)phenyl]anilino)phenyl]methylidene]cyclopenten-1-yl]-2-cyanoprop-2-enoic acid is [C-]#[N+]/C(=C\C1=C/C(=C/c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccc(/C=C5/C=C(/C=C(\C#N)C(=O)O)CC5)cc4)cc3)cc2)CC1)C(=O)O.
What is the InChIKey of (E)-3-[(3E)-3-[[4-(N-[4-(N-[4-[(E)-[3-[(Z)-2-carboxy-2-isocyanoethenyl]cyclopent-2-en-1-ylidene]methyl]phenyl]anilino)phenyl]anilino)phenyl]methylidene]cyclopenten-1-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is QDMNOPSXDKRKCG-GVXXYNEPSA-N. The full InChI is InChI=1S/C50H38N4O4/c1-52-48(50(57)58)33-40-15-13-38(31-40)29-36-18-22-45(23-19-36)54(43-10-6-3-7-11-43)47-26-24-46(25-27-47)53(42-8-4-2-5-9-42)44-20-16-35(17-21-44)28-37-12-14-39(30-37)32-41(34-51)49(55)56/h2-11,16-33H,12-15H2,(H,55,56)(H,57,58)/b37-28+,38-29+,41-32+,48-33-.
What are the key properties of (E)-3-[(3E)-3-[[4-(N-[4-(N-[4-[(E)-[3-[(Z)-2-carboxy-2-isocyanoethenyl]cyclopent-2-en-1-ylidene]methyl]phenyl]anilino)phenyl]anilino)phenyl]methylidene]cyclopenten-1-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[(3E)-3-[[4-(N-[4-(N-[4-[(E)-[3-[(Z)-2-carboxy-2-isocyanoethenyl]cyclopent-2-en-1-ylidene]methyl]phenyl]anilino)phenyl]anilino)phenyl]methylidene]cyclopenten-1-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 758.88 g/mol, XLogP of 12.26, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3E)-3-[[4-(N-[4-(N-[4-[(E)-[3-[(Z)-2-carboxy-2-isocyanoethenyl]cyclopent-2-en-1-ylidene]methyl]phenyl]anilino)phenyl]anilino)phenyl]methylidene]cyclopenten-1-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 59685474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).