8-[[2-[3-[[3-[6-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-3H-benzimidazole-5-carbonyl]amino]naphthalene-1,3,6-trisulfonic acid

C49H34N8O21S6 — CID 10772720

IUPAC8-[[2-[3-[[3-[6-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-3H-benzimidazole-5-carbonyl]amino]naphthalene-1,3,6-trisulfonic acid
SMILESO=C(Nc1cccc(-c2nc3ccc(C(=O)Nc4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)cc3[nH]2)c1)Nc1cccc(-c2nc3ccc(C(=O)Nc4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)cc3[nH]2)c1
InChIInChI=1S/C49H34N8O21S6/c58-47(56-39-19-31(79(61,62)63)13-27-15-33(81(67,68)69)21-41(43(27)39)83(73,74)75)25-7-9-35-37(17-25)54-45(52-35)23-3-1-5-29(11-23)50-49(60)51-30-6-2-4-24(12-30)46-53-36-10-8-26(18-38(36)55-46)48(59)57-40-20-32(80(64,65)66)14-28-16-34(82(70,71)72)22-42(44(28)40)84(76,77)78/h1-22H,(H,52,54)(H,53,55)(H,56,58)(H,57,59)(H2,50,51,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)
InChIKeyHQVZOYUXHAAKII-UHFFFAOYSA-N
MW1263.25 g/mol
LogP6.71
Rot. Bonds14

About 8-[[2-[3-[[3-[6-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-3H-benzimidazole-5-carbonyl]amino]naphthalene-1,3,6-trisulfonic acid

8-[[2-[3-[[3-[6-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-3H-benzimidazole-5-carbonyl]amino]naphthalene-1,3,6-trisulfonic acid (PubChem CID 10772720) has the molecular formula C49H34N8O21S6 and a molecular weight of 1263.25 g/mol. Its IUPAC name is 8-[[2-[3-[[3-[6-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-3H-benzimidazole-5-carbonyl]amino]naphthalene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name8-[[2-[3-[[3-[6-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-3H-benzimidazole-5-carbonyl]amino]naphthalene-1,3,6-trisulfonic acid
PubChem CID10772720
Molecular FormulaC49H34N8O21S6
Molecular Weight1263.25 g/mol
Exact Mass1262.02
IUPAC Name8-[[2-[3-[[3-[6-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-3H-benzimidazole-5-carbonyl]amino]naphthalene-1,3,6-trisulfonic acid
SMILESO=C(Nc1cccc(-c2nc3ccc(C(=O)Nc4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)cc3[nH]2)c1)Nc1cccc(-c2nc3ccc(C(=O)Nc4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)cc3[nH]2)c1
InChIInChI=1S/C49H34N8O21S6/c58-47(56-39-19-31(79(61,62)63)13-27-15-33(81(67,68)69)21-41(43(27)39)83(73,74)75)25-7-9-35-37(17-25)54-45(52-35)23-3-1-5-29(11-23)50-49(60)51-30-6-2-4-24(12-30)46-53-36-10-8-26(18-38(36)55-46)48(59)57-40-20-32(80(64,65)66)14-28-16-34(82(70,71)72)22-42(44(28)40)84(76,77)78/h1-22H,(H,52,54)(H,53,55)(H,56,58)(H,57,59)(H2,50,51,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)
InChIKeyHQVZOYUXHAAKII-UHFFFAOYSA-N
XLogP6.71
TPSA482.91 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001263.25
LogP ≤ 56.71
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 8-[[2-[3-[[3-[6-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-3H-benzimidazole-5-carbonyl]amino]naphthalene-1,3,6-trisulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[[2-[3-[[3-[6-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-3H-benzimidazole-5-carbonyl]amino]naphthalene-1,3,6-trisulfonic acid?
The IUPAC name of 8-[[2-[3-[[3-[6-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-3H-benzimidazole-5-carbonyl]amino]naphthalene-1,3,6-trisulfonic acid (CID 10772720) is 8-[[2-[3-[[3-[6-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-3H-benzimidazole-5-carbonyl]amino]naphthalene-1,3,6-trisulfonic acid.
What is the SMILES notation for 8-[[2-[3-[[3-[6-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-3H-benzimidazole-5-carbonyl]amino]naphthalene-1,3,6-trisulfonic acid?
The canonical SMILES for 8-[[2-[3-[[3-[6-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-3H-benzimidazole-5-carbonyl]amino]naphthalene-1,3,6-trisulfonic acid is O=C(Nc1cccc(-c2nc3ccc(C(=O)Nc4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)cc3[nH]2)c1)Nc1cccc(-c2nc3ccc(C(=O)Nc4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)cc3[nH]2)c1.
What is the InChIKey of 8-[[2-[3-[[3-[6-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-3H-benzimidazole-5-carbonyl]amino]naphthalene-1,3,6-trisulfonic acid?
The InChIKey is HQVZOYUXHAAKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N8O21S6/c58-47(56-39-19-31(79(61,62)63)13-27-15-33(81(67,68)69)21-41(43(27)39)83(73,74)75)25-7-9-35-37(17-25)54-45(52-35)23-3-1-5-29(11-23)50-49(60)51-30-6-2-4-24(12-30)46-53-36-10-8-26(18-38(36)55-46)48(59)57-40-20-32(80(64,65)66)14-28-16-34(82(70,71)72)22-42(44(28)40)84(76,77)78/h1-22H,(H,52,54)(H,53,55)(H,56,58)(H,57,59)(H2,50,51,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78).
What are the key properties of 8-[[2-[3-[[3-[6-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-3H-benzimidazole-5-carbonyl]amino]naphthalene-1,3,6-trisulfonic acid?
8-[[2-[3-[[3-[6-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-3H-benzimidazole-5-carbonyl]amino]naphthalene-1,3,6-trisulfonic acid has a molecular weight of 1263.25 g/mol, XLogP of 6.71, 14 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-[3-[[3-[6-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-3H-benzimidazole-5-carbonyl]amino]naphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 10772720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).