9,10-bis[C-hydroxy-N-[1-(2-methylpropyl)benzimidazol-2-yl]carbonimidoyl]perylene-3,4-dicarboxylic acid

C46H38N6O6 — CID 155801999

IUPAC9,10-bis[C-hydroxy-N-[1-(2-methylpropyl)benzimidazol-2-yl]carbonimidoyl]perylene-3,4-dicarboxylic acid
SMILESCC(C)Cn1c(N=C(O)c2ccc3c4ccc(C(=O)O)c5c(C(=O)O)ccc(c6ccc(C(O)=Nc7nc8ccccc8n7CC(C)C)c2c36)c54)nc2ccccc21
InChIInChI=1S/C46H38N6O6/c1-23(2)21-51-35-11-7-5-9-33(35)47-45(51)49-41(53)29-17-13-25-27-15-19-31(43(55)56)40-32(44(57)58)20-16-28(38(27)40)26-14-18-30(39(29)37(25)26)42(54)50-46-48-34-10-6-8-12-36(34)52(46)22-24(3)4/h5-20,23-24H,21-22H2,1-4H3,(H,55,56)(H,57,58)(H,47,49,53)(H,48,50,54)
InChIKeyNVNDEFWGYIGMAR-UHFFFAOYSA-N
MW770.85 g/mol
LogP10.42
Rot. Bonds10

About 9,10-bis[C-hydroxy-N-[1-(2-methylpropyl)benzimidazol-2-yl]carbonimidoyl]perylene-3,4-dicarboxylic acid

9,10-bis[C-hydroxy-N-[1-(2-methylpropyl)benzimidazol-2-yl]carbonimidoyl]perylene-3,4-dicarboxylic acid (PubChem CID 155801999) has the molecular formula C46H38N6O6 and a molecular weight of 770.85 g/mol. Its IUPAC name is 9,10-bis[C-hydroxy-N-[1-(2-methylpropyl)benzimidazol-2-yl]carbonimidoyl]perylene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name9,10-bis[C-hydroxy-N-[1-(2-methylpropyl)benzimidazol-2-yl]carbonimidoyl]perylene-3,4-dicarboxylic acid
PubChem CID155801999
Molecular FormulaC46H38N6O6
Molecular Weight770.85 g/mol
Exact Mass770.29
IUPAC Name9,10-bis[C-hydroxy-N-[1-(2-methylpropyl)benzimidazol-2-yl]carbonimidoyl]perylene-3,4-dicarboxylic acid
SMILESCC(C)Cn1c(N=C(O)c2ccc3c4ccc(C(=O)O)c5c(C(=O)O)ccc(c6ccc(C(O)=Nc7nc8ccccc8n7CC(C)C)c2c36)c54)nc2ccccc21
InChIInChI=1S/C46H38N6O6/c1-23(2)21-51-35-11-7-5-9-33(35)47-45(51)49-41(53)29-17-13-25-27-15-19-31(43(55)56)40-32(44(57)58)20-16-28(38(27)40)26-14-18-30(39(29)37(25)26)42(54)50-46-48-34-10-6-8-12-36(34)52(46)22-24(3)4/h5-20,23-24H,21-22H2,1-4H3,(H,55,56)(H,57,58)(H,47,49,53)(H,48,50,54)
InChIKeyNVNDEFWGYIGMAR-UHFFFAOYSA-N
XLogP10.42
TPSA175.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.85
LogP ≤ 510.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,10-bis[C-hydroxy-N-[1-(2-methylpropyl)benzimidazol-2-yl]carbonimidoyl]perylene-3,4-dicarboxylic acid?
The IUPAC name of 9,10-bis[C-hydroxy-N-[1-(2-methylpropyl)benzimidazol-2-yl]carbonimidoyl]perylene-3,4-dicarboxylic acid (CID 155801999) is 9,10-bis[C-hydroxy-N-[1-(2-methylpropyl)benzimidazol-2-yl]carbonimidoyl]perylene-3,4-dicarboxylic acid.
What is the SMILES notation for 9,10-bis[C-hydroxy-N-[1-(2-methylpropyl)benzimidazol-2-yl]carbonimidoyl]perylene-3,4-dicarboxylic acid?
The canonical SMILES for 9,10-bis[C-hydroxy-N-[1-(2-methylpropyl)benzimidazol-2-yl]carbonimidoyl]perylene-3,4-dicarboxylic acid is CC(C)Cn1c(N=C(O)c2ccc3c4ccc(C(=O)O)c5c(C(=O)O)ccc(c6ccc(C(O)=Nc7nc8ccccc8n7CC(C)C)c2c36)c54)nc2ccccc21.
What is the InChIKey of 9,10-bis[C-hydroxy-N-[1-(2-methylpropyl)benzimidazol-2-yl]carbonimidoyl]perylene-3,4-dicarboxylic acid?
The InChIKey is NVNDEFWGYIGMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N6O6/c1-23(2)21-51-35-11-7-5-9-33(35)47-45(51)49-41(53)29-17-13-25-27-15-19-31(43(55)56)40-32(44(57)58)20-16-28(38(27)40)26-14-18-30(39(29)37(25)26)42(54)50-46-48-34-10-6-8-12-36(34)52(46)22-24(3)4/h5-20,23-24H,21-22H2,1-4H3,(H,55,56)(H,57,58)(H,47,49,53)(H,48,50,54).
What are the key properties of 9,10-bis[C-hydroxy-N-[1-(2-methylpropyl)benzimidazol-2-yl]carbonimidoyl]perylene-3,4-dicarboxylic acid?
9,10-bis[C-hydroxy-N-[1-(2-methylpropyl)benzimidazol-2-yl]carbonimidoyl]perylene-3,4-dicarboxylic acid has a molecular weight of 770.85 g/mol, XLogP of 10.42, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis[C-hydroxy-N-[1-(2-methylpropyl)benzimidazol-2-yl]carbonimidoyl]perylene-3,4-dicarboxylic acid is sourced from PubChem (CID 155801999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).