(2Z,4E)-7,7-bis[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]-2-isocyanohepta-2,4,6-trienoic acid

C52H53N7O2 — CID 58660273

About (2Z,4E)-7,7-bis[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]-2-isocyanohepta-2,4,6-trienoic acid

(2Z,4E)-7,7-bis[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]-2-isocyanohepta-2,4,6-trienoic acid (PubChem CID 58660273) has the molecular formula C52H53N7O2 and a molecular weight of 808.04 g/mol. Its IUPAC name is (2Z,4E)-7,7-bis[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]-2-isocyanohepta-2,4,6-trienoic acid.

Molecular Properties

• Compound Name: (2Z,4E)-7,7-bis[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]-2-isocyanohepta-2,4,6-trienoic acid
• PubChem CID: 58660273
• Molecular Formula: C52H53N7O2
• Molecular Weight: 808.04 g/mol
• Exact Mass: 807.43
• IUPAC Name: (2Z,4E)-7,7-bis[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]-2-isocyanohepta-2,4,6-trienoic acid
• SMILES: [C-]#[N+]/C(=C\C=C\C=C(c1ccc(N(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1)c1ccc(N(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1)C(=O)O
• InChI: InChI=1S/C52H53N7O2/c1-53-51(52(60)61)13-11-10-12-50(38-14-18-44(19-15-38)58(46-30-22-40(23-31-46)54(2)3)47-32-24-41(25-33-47)55(4)5)39-16-20-45(21-17-39)59(48-34-26-42(27-35-48)56(6)7)49-36-28-43(29-37-49)57(8)9/h10-37H,2-9H3,(H,60,61)/b11-10+,51-13-
• InChIKey: DNXCVDAUDNJSFA-JDVSQBNYSA-N
• XLogP: 11.77
• TPSA: 61.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.04
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-7,7-bis[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]-2-isocyanohepta-2,4,6-trienoic acid?

The IUPAC name of (2Z,4E)-7,7-bis[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]-2-isocyanohepta-2,4,6-trienoic acid (CID 58660273) is (2Z,4E)-7,7-bis[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]-2-isocyanohepta-2,4,6-trienoic acid.

What is the SMILES notation for (2Z,4E)-7,7-bis[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]-2-isocyanohepta-2,4,6-trienoic acid?

The canonical SMILES for (2Z,4E)-7,7-bis[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]-2-isocyanohepta-2,4,6-trienoic acid is [C-]#[N+]/C(=C\C=C\C=C(c1ccc(N(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1)c1ccc(N(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1)C(=O)O.

What is the InChIKey of (2Z,4E)-7,7-bis[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]-2-isocyanohepta-2,4,6-trienoic acid?

The InChIKey is DNXCVDAUDNJSFA-JDVSQBNYSA-N. The full InChI is InChI=1S/C52H53N7O2/c1-53-51(52(60)61)13-11-10-12-50(38-14-18-44(19-15-38)58(46-30-22-40(23-31-46)54(2)3)47-32-24-41(25-33-47)55(4)5)39-16-20-45(21-17-39)59(48-34-26-42(27-35-48)56(6)7)49-36-28-43(29-37-49)57(8)9/h10-37H,2-9H3,(H,60,61)/b11-10+,51-13-.

What are the key properties of (2Z,4E)-7,7-bis[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]-2-isocyanohepta-2,4,6-trienoic acid?

(2Z,4E)-7,7-bis[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]-2-isocyanohepta-2,4,6-trienoic acid has a molecular weight of 808.04 g/mol, XLogP of 11.77, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E)-7,7-bis[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]-2-isocyanohepta-2,4,6-trienoic acid is sourced from PubChem (CID 58660273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).