3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid

C44H28N10O14S5 — CID 88913075

About 3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid

3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid (PubChem CID 88913075) has the molecular formula C44H28N10O14S5 and a molecular weight of 1081.10 g/mol. Its IUPAC name is 3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid
• PubChem CID: 88913075
• Molecular Formula: C44H28N10O14S5
• Molecular Weight: 1081.10 g/mol
• Exact Mass: 1080.04
• IUPAC Name: 3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid
• SMILES: Cc1c(C#N)c(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1/N=N/c1sc(/N=N/c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(-c2ccc3ccccc3c2)c1C#N
• InChI: InChI=1S/C44H28N10O14S5/c1-23-35(21-45)41(47-27-8-12-31(13-9-27)70(57,58)59)49-42(48-28-10-14-32(15-11-28)71(60,61)62)40(23)51-52-43-36(22-46)39(26-7-6-24-4-2-3-5-25(24)16-26)44(69-43)53-50-29-17-33-34(37(18-29)72(63,64)65)19-30(54(55)56)20-38(33)73(66,67)68/h2-20H,1H3,(H2,47,48,49)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b52-51+,53-50+
• InChIKey: URZRTAYPULWYRQ-GJSDQHKISA-N
• XLogP: 10.38
• TPSA: 394.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1081.10
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid (CID 88913075) is 3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid.

What is the SMILES notation for 3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid?

The canonical SMILES for 3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid is Cc1c(C#N)c(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1/N=N/c1sc(/N=N/c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(-c2ccc3ccccc3c2)c1C#N.

What is the InChIKey of 3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid?

The InChIKey is URZRTAYPULWYRQ-GJSDQHKISA-N. The full InChI is InChI=1S/C44H28N10O14S5/c1-23-35(21-45)41(47-27-8-12-31(13-9-27)70(57,58)59)49-42(48-28-10-14-32(15-11-28)71(60,61)62)40(23)51-52-43-36(22-46)39(26-7-6-24-4-2-3-5-25(24)16-26)44(69-43)53-50-29-17-33-34(37(18-29)72(63,64)65)19-30(54(55)56)20-38(33)73(66,67)68/h2-20H,1H3,(H2,47,48,49)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b52-51+,53-50+.

What are the key properties of 3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid?

3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid has a molecular weight of 1081.10 g/mol, XLogP of 10.38, 14 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-cyano-5-[[5-cyano-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-3-naphthalen-2-ylthiophen-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonic acid is sourced from PubChem (CID 88913075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).