3-[[4-[[4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid

C41H30FN9O18S6 — CID 21028823

About 3-[[4-[[4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid

3-[[4-[[4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 21028823) has the molecular formula C41H30FN9O18S6 and a molecular weight of 1148.14 g/mol. Its IUPAC name is 3-[[4-[[4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 21028823
• Molecular Formula: C41H30FN9O18S6
• Molecular Weight: 1148.14 g/mol
• Exact Mass: 1147.00
• IUPAC Name: 3-[[4-[[4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: O=S(=O)(O)c1cc(/N=N/c2ccc(/N=N/c3ccc(Nc4nc(F)nc(Nc5ccc(S(=O)(=O)CCOSOOO)cc5)n4)c4ccc(SOOO)cc34)c3ccc(SOOO)cc23)cc2c(S(=O)(=O)O)cccc12
• InChI: InChI=1S/C41H30FN9O18S6/c42-39-45-40(43-22-4-8-26(9-5-22)73(55,56)17-16-63-72-69-66-54)47-41(46-39)44-33-12-13-36(30-20-24(70-67-64-52)6-10-27(30)33)51-50-34-14-15-35(31-21-25(71-68-65-53)7-11-28(31)34)49-48-23-18-32-29(38(19-23)75(60,61)62)2-1-3-37(32)74(57,58)59/h1-15,18-21,52-54H,16-17H2,(H,57,58,59)(H,60,61,62)(H2,43,44,45,46,47)/b49-48+,51-50+
• InChIKey: IAURPYHNQCYRGQ-NWGLVOSDSA-N
• XLogP: 10.91
• TPSA: 380.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1148.14
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[4-[[4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid (CID 21028823) is 3-[[4-[[4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 3-[[4-[[4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 3-[[4-[[4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid is O=S(=O)(O)c1cc(/N=N/c2ccc(/N=N/c3ccc(Nc4nc(F)nc(Nc5ccc(S(=O)(=O)CCOSOOO)cc5)n4)c4ccc(SOOO)cc34)c3ccc(SOOO)cc23)cc2c(S(=O)(=O)O)cccc12.

What is the InChIKey of 3-[[4-[[4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The InChIKey is IAURPYHNQCYRGQ-NWGLVOSDSA-N. The full InChI is InChI=1S/C41H30FN9O18S6/c42-39-45-40(43-22-4-8-26(9-5-22)73(55,56)17-16-63-72-69-66-54)47-41(46-39)44-33-12-13-36(30-20-24(70-67-64-52)6-10-27(30)33)51-50-34-14-15-35(31-21-25(71-68-65-53)7-11-28(31)34)49-48-23-18-32-29(38(19-23)75(60,61)62)2-1-3-37(32)74(57,58)59/h1-15,18-21,52-54H,16-17H2,(H,57,58,59)(H,60,61,62)(H2,43,44,45,46,47)/b49-48+,51-50+.

What are the key properties of 3-[[4-[[4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid?

3-[[4-[[4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 1148.14 g/mol, XLogP of 10.91, 23 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[[4-fluoro-6-[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]anilino]-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 21028823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).