2-[[4-[[4-[5-[[4-[5-chloro-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]pentylamino]-6-[[5-chloro-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-2-methylphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide)

C93H84Cl2N26O32S10 — CID 159146141

About 2-[[4-[[4-[5-[[4-[5-chloro-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]pentylamino]-6-[[5-chloro-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-2-methylphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide)

2-[[4-[[4-[5-[[4-[5-chloro-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]pentylamino]-6-[[5-chloro-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-2-methylphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide) (PubChem CID 159146141) has the molecular formula C93H84Cl2N26O32S10 and a molecular weight of 2469.42 g/mol. Its IUPAC name is 2-[[4-[[4-[5-[[4-[5-chloro-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]pentylamino]-6-[[5-chloro-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-2-methylphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide).

Molecular Properties

• Compound Name: 2-[[4-[[4-[5-[[4-[5-chloro-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]pentylamino]-6-[[5-chloro-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-2-methylphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide)
• PubChem CID: 159146141
• Molecular Formula: C93H84Cl2N26O32S10
• Molecular Weight: 2469.42 g/mol
• Exact Mass: 2466.23
• IUPAC Name: 2-[[4-[[4-[5-[[4-[5-chloro-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]pentylamino]-6-[[5-chloro-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-2-methylphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide)
• SMILES: CCCOc1cc(/N=N/c2ccc(/N=N/c3ccccc3)cc2S(=O)(=O)O)c(Cl)cc1Nc1nc(NCCCCCNc2nc(Cc3ccc(/N=N/c4ccc(/N=N/c5ccccc5)cc4S(=O)(=O)O)c(C)c3)nc(Cc3cc(Cl)c(/N=N/c4ccc(/N=N/c5ccc(S(=O)(=O)O)cc5)cc4)cc3OCCCS(=O)(=O)O)n2)nc(Nc2ccc(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3)c(C)c2)n1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C93H84Cl2N26O17S5.5O3S/c1-4-45-137-85-57-82(121-119-80-42-34-72(54-87(80)143(134,135)136)115-107-63-17-10-6-11-18-63)76(95)55-83(85)99-93-104-91(103-92(105-93)98-70-32-40-78(59(3)49-70)116-112-66-24-20-64(21-25-66)108-110-68-28-35-73(36-29-68)140(125,126)127)97-44-13-7-12-43-96-90-101-88(50-60-19-39-77(58(2)48-60)117-118-79-41-33-71(53-86(79)142(131,132)133)114-106-62-15-8-5-9-16-62)100-89(102-90)52-61-51-75(94)81(56-84(61)138-46-14-47-139(122,123)124)120-113-67-26-22-65(23-27-67)109-111-69-30-37-74(38-31-69)141(128,129)130;5*1-4(2)3/h5-6,8-11,15-42,48-49,51,53-57H,4,7,12-14,43-47,50,52H2,1-3H3,(H,122,123,124)(H,125,126,127)(H,128,129,130)(H,131,132,133)(H,134,135,136)(H,96,100,101,102)(H3,97,98,99,103,104,105);;;;;/b110-108+,111-109+,114-106+,115-107+,116-112+,118-117+,120-113+,121-119+
• InChIKey: KIRXMOBSORSDPD-NDRDKOHWSA-N
• XLogP: 21.08
• TPSA: 869.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 53
• Rotatable Bonds: 44
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2469.42
LogP ≤ 5	21.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	53

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[5-[[4-[5-chloro-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]pentylamino]-6-[[5-chloro-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-2-methylphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide)?

The IUPAC name of 2-[[4-[[4-[5-[[4-[5-chloro-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]pentylamino]-6-[[5-chloro-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-2-methylphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide) (CID 159146141) is 2-[[4-[[4-[5-[[4-[5-chloro-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]pentylamino]-6-[[5-chloro-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-2-methylphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide).

What is the SMILES notation for 2-[[4-[[4-[5-[[4-[5-chloro-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]pentylamino]-6-[[5-chloro-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-2-methylphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide)?

The canonical SMILES for 2-[[4-[[4-[5-[[4-[5-chloro-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]pentylamino]-6-[[5-chloro-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-2-methylphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide) is CCCOc1cc(/N=N/c2ccc(/N=N/c3ccccc3)cc2S(=O)(=O)O)c(Cl)cc1Nc1nc(NCCCCCNc2nc(Cc3ccc(/N=N/c4ccc(/N=N/c5ccccc5)cc4S(=O)(=O)O)c(C)c3)nc(Cc3cc(Cl)c(/N=N/c4ccc(/N=N/c5ccc(S(=O)(=O)O)cc5)cc4)cc3OCCCS(=O)(=O)O)n2)nc(Nc2ccc(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3)c(C)c2)n1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 2-[[4-[[4-[5-[[4-[5-chloro-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]pentylamino]-6-[[5-chloro-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-2-methylphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide)?

The InChIKey is KIRXMOBSORSDPD-NDRDKOHWSA-N. The full InChI is InChI=1S/C93H84Cl2N26O17S5.5O3S/c1-4-45-137-85-57-82(121-119-80-42-34-72(54-87(80)143(134,135)136)115-107-63-17-10-6-11-18-63)76(95)55-83(85)99-93-104-91(103-92(105-93)98-70-32-40-78(59(3)49-70)116-112-66-24-20-64(21-25-66)108-110-68-28-35-73(36-29-68)140(125,126)127)97-44-13-7-12-43-96-90-101-88(50-60-19-39-77(58(2)48-60)117-118-79-41-33-71(53-86(79)142(131,132)133)114-106-62-15-8-5-9-16-62)100-89(102-90)52-61-51-75(94)81(56-84(61)138-46-14-47-139(122,123)124)120-113-67-26-22-65(23-27-67)109-111-69-30-37-74(38-31-69)141(128,129)130;5*1-4(2)3/h5-6,8-11,15-42,48-49,51,53-57H,4,7,12-14,43-47,50,52H2,1-3H3,(H,122,123,124)(H,125,126,127)(H,128,129,130)(H,131,132,133)(H,134,135,136)(H,96,100,101,102)(H3,97,98,99,103,104,105);;;;;/b110-108+,111-109+,114-106+,115-107+,116-112+,118-117+,120-113+,121-119+;;;;;.

What are the key properties of 2-[[4-[[4-[5-[[4-[5-chloro-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]pentylamino]-6-[[5-chloro-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-2-methylphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide)?

2-[[4-[[4-[5-[[4-[5-chloro-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]pentylamino]-6-[[5-chloro-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-2-methylphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide) has a molecular weight of 2469.42 g/mol, XLogP of 21.08, 44 rotatable bonds, 9 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[5-[[4-[5-chloro-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]-2-propoxyanilino]-6-[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]pentylamino]-6-[[5-chloro-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-(3-sulfopropoxy)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]-2-methylphenyl]diazenyl]-5-phenyldiazenylbenzenesulfonic acid;pentakis(sulfur trioxide) is sourced from PubChem (CID 159146141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).