5-[[4-[[4-[4-[4,6-bis[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzenesulfonic acid

C70H64Cl8N20O28S8 — CID 166754978

About 5-[[4-[[4-[4-[4,6-bis[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzenesulfonic acid

5-[[4-[[4-[4-[4,6-bis[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzenesulfonic acid (PubChem CID 166754978) has the molecular formula C70H64Cl8N20O28S8 and a molecular weight of 2173.55 g/mol. Its IUPAC name is 5-[[4-[[4-[4-[4,6-bis[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-[[4-[4-[4,6-bis[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzenesulfonic acid
• PubChem CID: 166754978
• Molecular Formula: C70H64Cl8N20O28S8
• Molecular Weight: 2173.55 g/mol
• Exact Mass: 2167.95
• IUPAC Name: 5-[[4-[[4-[4-[4,6-bis[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzenesulfonic acid
• SMILES: O=S(=O)(O)CCCOc1cc(/N=N/c2ccc(Cl)c(S(=O)(=O)O)c2)c(Cl)cc1Nc1nc(Nc2cc(Cl)c(/N=N/c3ccc(Cl)c(S(=O)(=O)O)c3)cc2OCCCS(=O)(=O)O)nc(N2CCN(c3nc(Nc4cc(Cl)c(/N=N/c5ccc(Cl)c(S(=O)(=O)O)c5)cc4OCCCS(=O)(=O)O)nc(Nc4cc(Cl)c(/N=N/c5ccc(Cl)c(S(=O)(=O)O)c5)cc4OCCCS(=O)(=O)O)n3)CC2)n1
• InChI: InChI=1S/C70H64Cl8N20O28S8/c71-41-9-5-37(25-61(41)131(111,112)113)89-93-49-33-57(123-17-1-21-127(99,100)101)53(29-45(49)75)79-65-83-66(80-54-30-46(76)50(34-58(54)124-18-2-22-128(102,103)104)94-90-38-6-10-42(72)62(26-38)132(114,115)116)86-69(85-65)97-13-15-98(16-14-97)70-87-67(81-55-31-47(77)51(35-59(55)125-19-3-23-129(105,106)107)95-91-39-7-11-43(73)63(27-39)133(117,118)119)84-68(88-70)82-56-32-48(78)52(36-60(56)126-20-4-24-130(108,109)110)96-92-40-8-12-44(74)64(28-40)134(120,121)122/h5-12,25-36H,1-4,13-24H2,(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)(H,111,112,113)(H,114,115,116)(H,117,118,119)(H,120,121,122)(H2,79,80,83,85,86)(H2,81,82,84,87,88)/b93-89+,94-90+,95-91+,96-92+
• InChIKey: WAAAKRCISKMXOH-UCWWIARCSA-N
• XLogP: 16.86
• TPSA: 702.70 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 40
• Rotatable Bonds: 42
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2173.55
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	40

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 5-[[4-[[4-[4-[4,6-bis[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzenesulfonic acid?

The IUPAC name of 5-[[4-[[4-[4-[4,6-bis[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzenesulfonic acid (CID 166754978) is 5-[[4-[[4-[4-[4,6-bis[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzenesulfonic acid.

What is the SMILES notation for 5-[[4-[[4-[4-[4,6-bis[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzenesulfonic acid?

The canonical SMILES for 5-[[4-[[4-[4-[4,6-bis[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzenesulfonic acid is O=S(=O)(O)CCCOc1cc(/N=N/c2ccc(Cl)c(S(=O)(=O)O)c2)c(Cl)cc1Nc1nc(Nc2cc(Cl)c(/N=N/c3ccc(Cl)c(S(=O)(=O)O)c3)cc2OCCCS(=O)(=O)O)nc(N2CCN(c3nc(Nc4cc(Cl)c(/N=N/c5ccc(Cl)c(S(=O)(=O)O)c5)cc4OCCCS(=O)(=O)O)nc(Nc4cc(Cl)c(/N=N/c5ccc(Cl)c(S(=O)(=O)O)c5)cc4OCCCS(=O)(=O)O)n3)CC2)n1.

What is the InChIKey of 5-[[4-[[4-[4-[4,6-bis[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzenesulfonic acid?

The InChIKey is WAAAKRCISKMXOH-UCWWIARCSA-N. The full InChI is InChI=1S/C70H64Cl8N20O28S8/c71-41-9-5-37(25-61(41)131(111,112)113)89-93-49-33-57(123-17-1-21-127(99,100)101)53(29-45(49)75)79-65-83-66(80-54-30-46(76)50(34-58(54)124-18-2-22-128(102,103)104)94-90-38-6-10-42(72)62(26-38)132(114,115)116)86-69(85-65)97-13-15-98(16-14-97)70-87-67(81-55-31-47(77)51(35-59(55)125-19-3-23-129(105,106)107)95-91-39-7-11-43(73)63(27-39)133(117,118)119)84-68(88-70)82-56-32-48(78)52(36-60(56)126-20-4-24-130(108,109)110)96-92-40-8-12-44(74)64(28-40)134(120,121)122/h5-12,25-36H,1-4,13-24H2,(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)(H,111,112,113)(H,114,115,116)(H,117,118,119)(H,120,121,122)(H2,79,80,83,85,86)(H2,81,82,84,87,88)/b93-89+,94-90+,95-91+,96-92+.

What are the key properties of 5-[[4-[[4-[4-[4,6-bis[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzenesulfonic acid?

5-[[4-[[4-[4-[4,6-bis[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzenesulfonic acid has a molecular weight of 2173.55 g/mol, XLogP of 16.86, 42 rotatable bonds, 12 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[4-[4-[4,6-bis[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[5-chloro-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropoxy)anilino]-1,3,5-triazin-2-yl]amino]-2-chloro-5-(3-sulfopropoxy)phenyl]diazenyl]-2-chlorobenzenesulfonic acid is sourced from PubChem (CID 166754978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).