4-(4-chlorophenyl)-N-(1-phenylbenzimidazol-5-yl)phthalazin-1-amine

C27H18ClN5 — CID 6407149

IUPAC4-(4-chlorophenyl)-N-(1-phenylbenzimidazol-5-yl)phthalazin-1-amine
SMILESClc1ccc(-c2nnc(Nc3ccc4c(c3)ncn4-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C27H18ClN5/c28-19-12-10-18(11-13-19)26-22-8-4-5-9-23(22)27(32-31-26)30-20-14-15-25-24(16-20)29-17-33(25)21-6-2-1-3-7-21/h1-17H,(H,30,32)
InChIKeyYXESCPALATVLEF-UHFFFAOYSA-N
MW447.93 g/mol
LogP7.03
Rot. Bonds4

About 4-(4-chlorophenyl)-N-(1-phenylbenzimidazol-5-yl)phthalazin-1-amine

4-(4-chlorophenyl)-N-(1-phenylbenzimidazol-5-yl)phthalazin-1-amine (PubChem CID 6407149) has the molecular formula C27H18ClN5 and a molecular weight of 447.93 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(1-phenylbenzimidazol-5-yl)phthalazin-1-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(1-phenylbenzimidazol-5-yl)phthalazin-1-amine
PubChem CID6407149
Molecular FormulaC27H18ClN5
Molecular Weight447.93 g/mol
Exact Mass447.13
IUPAC Name4-(4-chlorophenyl)-N-(1-phenylbenzimidazol-5-yl)phthalazin-1-amine
SMILESClc1ccc(-c2nnc(Nc3ccc4c(c3)ncn4-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C27H18ClN5/c28-19-12-10-18(11-13-19)26-22-8-4-5-9-23(22)27(32-31-26)30-20-14-15-25-24(16-20)29-17-33(25)21-6-2-1-3-7-21/h1-17H,(H,30,32)
InChIKeyYXESCPALATVLEF-UHFFFAOYSA-N
XLogP7.03
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.93
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(1-phenylbenzimidazol-5-yl)phthalazin-1-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-(1-phenylbenzimidazol-5-yl)phthalazin-1-amine (CID 6407149) is 4-(4-chlorophenyl)-N-(1-phenylbenzimidazol-5-yl)phthalazin-1-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(1-phenylbenzimidazol-5-yl)phthalazin-1-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-(1-phenylbenzimidazol-5-yl)phthalazin-1-amine is Clc1ccc(-c2nnc(Nc3ccc4c(c3)ncn4-c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(1-phenylbenzimidazol-5-yl)phthalazin-1-amine?
The InChIKey is YXESCPALATVLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN5/c28-19-12-10-18(11-13-19)26-22-8-4-5-9-23(22)27(32-31-26)30-20-14-15-25-24(16-20)29-17-33(25)21-6-2-1-3-7-21/h1-17H,(H,30,32).
What are the key properties of 4-(4-chlorophenyl)-N-(1-phenylbenzimidazol-5-yl)phthalazin-1-amine?
4-(4-chlorophenyl)-N-(1-phenylbenzimidazol-5-yl)phthalazin-1-amine has a molecular weight of 447.93 g/mol, XLogP of 7.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(1-phenylbenzimidazol-5-yl)phthalazin-1-amine is sourced from PubChem (CID 6407149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).