5-[4-benzoyl-2,3-bis[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyl]phenyl]sulfonyl-1-hydroxynaphthalene-2-diazonium

C43H25N6O10S3+3 — CID 101122105

About 5-[4-benzoyl-2,3-bis[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyl]phenyl]sulfonyl-1-hydroxynaphthalene-2-diazonium

5-[4-benzoyl-2,3-bis[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyl]phenyl]sulfonyl-1-hydroxynaphthalene-2-diazonium (PubChem CID 101122105) has the molecular formula C43H25N6O10S3+3 and a molecular weight of 881.91 g/mol. Its IUPAC name is 5-[4-benzoyl-2,3-bis[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyl]phenyl]sulfonyl-1-hydroxynaphthalene-2-diazonium.

Molecular Properties

• Compound Name: 5-[4-benzoyl-2,3-bis[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyl]phenyl]sulfonyl-1-hydroxynaphthalene-2-diazonium
• PubChem CID: 101122105
• Molecular Formula: C43H25N6O10S3+3
• Molecular Weight: 881.91 g/mol
• Exact Mass: 881.08
• IUPAC Name: 5-[4-benzoyl-2,3-bis[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyl]phenyl]sulfonyl-1-hydroxynaphthalene-2-diazonium
• SMILES: N#[N+]c1ccc2c(S(=O)(=O)c3ccc(C(=O)c4ccccc4)c(S(=O)(=O)c4cccc5c(O)c([N+]#N)ccc45)c3S(=O)(=O)c3cccc4c(O)c([N+]#N)ccc34)cccc2c1O
• InChI: InChI=1S/C43H22N6O10S3/c44-47-31-19-15-24-27(39(31)51)9-4-12-34(24)60(54,55)37-22-18-30(38(50)23-7-2-1-3-8-23)42(61(56,57)35-13-5-10-28-25(35)16-20-32(48-45)40(28)52)43(37)62(58,59)36-14-6-11-29-26(36)17-21-33(49-46)41(29)53/h1-22H/p+3
• InChIKey: HOPPUGNIWXOTSB-UHFFFAOYSA-Q
• XLogP: 9.45
• TPSA: 264.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.91
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Azo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-benzoyl-2,3-bis[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyl]phenyl]sulfonyl-1-hydroxynaphthalene-2-diazonium?

The IUPAC name of 5-[4-benzoyl-2,3-bis[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyl]phenyl]sulfonyl-1-hydroxynaphthalene-2-diazonium (CID 101122105) is 5-[4-benzoyl-2,3-bis[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyl]phenyl]sulfonyl-1-hydroxynaphthalene-2-diazonium.

What is the SMILES notation for 5-[4-benzoyl-2,3-bis[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyl]phenyl]sulfonyl-1-hydroxynaphthalene-2-diazonium?

The canonical SMILES for 5-[4-benzoyl-2,3-bis[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyl]phenyl]sulfonyl-1-hydroxynaphthalene-2-diazonium is N#[N+]c1ccc2c(S(=O)(=O)c3ccc(C(=O)c4ccccc4)c(S(=O)(=O)c4cccc5c(O)c([N+]#N)ccc45)c3S(=O)(=O)c3cccc4c(O)c([N+]#N)ccc34)cccc2c1O.

What is the InChIKey of 5-[4-benzoyl-2,3-bis[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyl]phenyl]sulfonyl-1-hydroxynaphthalene-2-diazonium?

The InChIKey is HOPPUGNIWXOTSB-UHFFFAOYSA-Q. The full InChI is InChI=1S/C43H22N6O10S3/c44-47-31-19-15-24-27(39(31)51)9-4-12-34(24)60(54,55)37-22-18-30(38(50)23-7-2-1-3-8-23)42(61(56,57)35-13-5-10-28-25(35)16-20-32(48-45)40(28)52)43(37)62(58,59)36-14-6-11-29-26(36)17-21-33(49-46)41(29)53/h1-22H/p+3.

What are the key properties of 5-[4-benzoyl-2,3-bis[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyl]phenyl]sulfonyl-1-hydroxynaphthalene-2-diazonium?

5-[4-benzoyl-2,3-bis[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyl]phenyl]sulfonyl-1-hydroxynaphthalene-2-diazonium has a molecular weight of 881.91 g/mol, XLogP of 9.45, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-benzoyl-2,3-bis[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyl]phenyl]sulfonyl-1-hydroxynaphthalene-2-diazonium is sourced from PubChem (CID 101122105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).