[8-isocyano-2-[4-(methanesulfonamido)benzoyl]-9-[4-(methanesulfonamido)phenyl]-9-oxonona-1,3,5,7-tetraenylidene]azanide

C25H21N4O6S2- — CID 72592692

IUPAC[8-isocyano-2-[4-(methanesulfonamido)benzoyl]-9-[4-(methanesulfonamido)phenyl]-9-oxonona-1,3,5,7-tetraenylidene]azanide
SMILES[C-]#[N+]C(=CC=CC=CC(=C=[N-])C(=O)c1ccc(NS(C)(=O)=O)cc1)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C25H21N4O6S2/c1-27-23(25(31)19-11-15-22(16-12-19)29-37(3,34)35)8-6-4-5-7-20(17-26)24(30)18-9-13-21(14-10-18)28-36(2,32)33/h4-16,28-29H,2-3H3/q-1
InChIKeyCFEQJPWDQWYANH-UHFFFAOYSA-N
MW537.60 g/mol
LogP3.58
Rot. Bonds11

About [8-isocyano-2-[4-(methanesulfonamido)benzoyl]-9-[4-(methanesulfonamido)phenyl]-9-oxonona-1,3,5,7-tetraenylidene]azanide

[8-isocyano-2-[4-(methanesulfonamido)benzoyl]-9-[4-(methanesulfonamido)phenyl]-9-oxonona-1,3,5,7-tetraenylidene]azanide (PubChem CID 72592692) has the molecular formula C25H21N4O6S2- and a molecular weight of 537.60 g/mol. Its IUPAC name is [8-isocyano-2-[4-(methanesulfonamido)benzoyl]-9-[4-(methanesulfonamido)phenyl]-9-oxonona-1,3,5,7-tetraenylidene]azanide.

Molecular Properties

Compound Name[8-isocyano-2-[4-(methanesulfonamido)benzoyl]-9-[4-(methanesulfonamido)phenyl]-9-oxonona-1,3,5,7-tetraenylidene]azanide
PubChem CID72592692
Molecular FormulaC25H21N4O6S2-
Molecular Weight537.60 g/mol
Exact Mass537.09
IUPAC Name[8-isocyano-2-[4-(methanesulfonamido)benzoyl]-9-[4-(methanesulfonamido)phenyl]-9-oxonona-1,3,5,7-tetraenylidene]azanide
SMILES[C-]#[N+]C(=CC=CC=CC(=C=[N-])C(=O)c1ccc(NS(C)(=O)=O)cc1)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C25H21N4O6S2/c1-27-23(25(31)19-11-15-22(16-12-19)29-37(3,34)35)8-6-4-5-7-20(17-26)24(30)18-9-13-21(14-10-18)28-36(2,32)33/h4-16,28-29H,2-3H3/q-1
InChIKeyCFEQJPWDQWYANH-UHFFFAOYSA-N
XLogP3.58
TPSA153.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-isocyano-2-[4-(methanesulfonamido)benzoyl]-9-[4-(methanesulfonamido)phenyl]-9-oxonona-1,3,5,7-tetraenylidene]azanide?
The IUPAC name of [8-isocyano-2-[4-(methanesulfonamido)benzoyl]-9-[4-(methanesulfonamido)phenyl]-9-oxonona-1,3,5,7-tetraenylidene]azanide (CID 72592692) is [8-isocyano-2-[4-(methanesulfonamido)benzoyl]-9-[4-(methanesulfonamido)phenyl]-9-oxonona-1,3,5,7-tetraenylidene]azanide.
What is the SMILES notation for [8-isocyano-2-[4-(methanesulfonamido)benzoyl]-9-[4-(methanesulfonamido)phenyl]-9-oxonona-1,3,5,7-tetraenylidene]azanide?
The canonical SMILES for [8-isocyano-2-[4-(methanesulfonamido)benzoyl]-9-[4-(methanesulfonamido)phenyl]-9-oxonona-1,3,5,7-tetraenylidene]azanide is [C-]#[N+]C(=CC=CC=CC(=C=[N-])C(=O)c1ccc(NS(C)(=O)=O)cc1)C(=O)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of [8-isocyano-2-[4-(methanesulfonamido)benzoyl]-9-[4-(methanesulfonamido)phenyl]-9-oxonona-1,3,5,7-tetraenylidene]azanide?
The InChIKey is CFEQJPWDQWYANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N4O6S2/c1-27-23(25(31)19-11-15-22(16-12-19)29-37(3,34)35)8-6-4-5-7-20(17-26)24(30)18-9-13-21(14-10-18)28-36(2,32)33/h4-16,28-29H,2-3H3/q-1.
What are the key properties of [8-isocyano-2-[4-(methanesulfonamido)benzoyl]-9-[4-(methanesulfonamido)phenyl]-9-oxonona-1,3,5,7-tetraenylidene]azanide?
[8-isocyano-2-[4-(methanesulfonamido)benzoyl]-9-[4-(methanesulfonamido)phenyl]-9-oxonona-1,3,5,7-tetraenylidene]azanide has a molecular weight of 537.60 g/mol, XLogP of 3.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-isocyano-2-[4-(methanesulfonamido)benzoyl]-9-[4-(methanesulfonamido)phenyl]-9-oxonona-1,3,5,7-tetraenylidene]azanide is sourced from PubChem (CID 72592692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).