N-[4-[(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-[4-(methanesulfonamido)phenyl]hexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1-iminohepta-1,3,5-trien-3-yl]phenyl]methanesulfonamide

C47H40N10O4S2 — CID 59902097

About N-[4-[(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-[4-(methanesulfonamido)phenyl]hexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1-iminohepta-1,3,5-trien-3-yl]phenyl]methanesulfonamide

N-[4-[(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-[4-(methanesulfonamido)phenyl]hexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1-iminohepta-1,3,5-trien-3-yl]phenyl]methanesulfonamide (PubChem CID 59902097) has the molecular formula C47H40N10O4S2 and a molecular weight of 873.04 g/mol. Its IUPAC name is N-[4-[(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-[4-(methanesulfonamido)phenyl]hexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1-iminohepta-1,3,5-trien-3-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-[4-(methanesulfonamido)phenyl]hexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1-iminohepta-1,3,5-trien-3-yl]phenyl]methanesulfonamide
• PubChem CID: 59902097
• Molecular Formula: C47H40N10O4S2
• Molecular Weight: 873.04 g/mol
• Exact Mass: 872.27
• IUPAC Name: N-[4-[(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-[4-(methanesulfonamido)phenyl]hexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1-iminohepta-1,3,5-trien-3-yl]phenyl]methanesulfonamide
• SMILES: [C-]#[N+]/C(C#N)=C(C(/C#N)=C/C=C/C1=C(N2CCN(c3ccccc3)CC2)/C(=C/C=C/C(C#N)=C(/C(=C=N)C#N)c2ccc(NS(C)(=O)=O)cc2)CC1)\c1ccc(NS(C)(=O)=O)cc1
• InChI: InChI=1S/C47H40N10O4S2/c1-53-44(33-52)46(35-19-23-42(24-20-35)55-63(3,60)61)39(30-49)12-8-10-37-16-15-36(47(37)57-27-25-56(26-28-57)43-13-5-4-6-14-43)9-7-11-38(29-48)45(40(31-50)32-51)34-17-21-41(22-18-34)54-62(2,58)59/h4-14,17-24,50,54-55H,15-16,25-28H2,2-3H3/b10-8+,11-7+,36-9+,39-12+,45-38-,46-44+
• InChIKey: BFWGHGYYYXEENX-UXTABFGLSA-N
• XLogP: 7.62
• TPSA: 222.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.04
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-[4-(methanesulfonamido)phenyl]hexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1-iminohepta-1,3,5-trien-3-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-[4-(methanesulfonamido)phenyl]hexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1-iminohepta-1,3,5-trien-3-yl]phenyl]methanesulfonamide (CID 59902097) is N-[4-[(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-[4-(methanesulfonamido)phenyl]hexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1-iminohepta-1,3,5-trien-3-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-[4-(methanesulfonamido)phenyl]hexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1-iminohepta-1,3,5-trien-3-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-[4-(methanesulfonamido)phenyl]hexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1-iminohepta-1,3,5-trien-3-yl]phenyl]methanesulfonamide is [C-]#[N+]/C(C#N)=C(C(/C#N)=C/C=C/C1=C(N2CCN(c3ccccc3)CC2)/C(=C/C=C/C(C#N)=C(/C(=C=N)C#N)c2ccc(NS(C)(=O)=O)cc2)CC1)\c1ccc(NS(C)(=O)=O)cc1.

What is the InChIKey of N-[4-[(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-[4-(methanesulfonamido)phenyl]hexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1-iminohepta-1,3,5-trien-3-yl]phenyl]methanesulfonamide?

The InChIKey is BFWGHGYYYXEENX-UXTABFGLSA-N. The full InChI is InChI=1S/C47H40N10O4S2/c1-53-44(33-52)46(35-19-23-42(24-20-35)55-63(3,60)61)39(30-49)12-8-10-37-16-15-36(47(37)57-27-25-56(26-28-57)43-13-5-4-6-14-43)9-7-11-38(29-48)45(40(31-50)32-51)34-17-21-41(22-18-34)54-62(2,58)59/h4-14,17-24,50,54-55H,15-16,25-28H2,2-3H3/b10-8+,11-7+,36-9+,39-12+,45-38-,46-44+.

What are the key properties of N-[4-[(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-[4-(methanesulfonamido)phenyl]hexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1-iminohepta-1,3,5-trien-3-yl]phenyl]methanesulfonamide?

N-[4-[(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-[4-(methanesulfonamido)phenyl]hexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1-iminohepta-1,3,5-trien-3-yl]phenyl]methanesulfonamide has a molecular weight of 873.04 g/mol, XLogP of 7.62, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-[4-(methanesulfonamido)phenyl]hexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1-iminohepta-1,3,5-trien-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 59902097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).