1-[(2-chlorophenyl)-diphenylmethyl]-5-[2-[4-[(5-methylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole

C37H29ClN6 — CID 25118255

IUPAC1-[(2-chlorophenyl)-diphenylmethyl]-5-[2-[4-[(5-methylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole
SMILESCc1cncn1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C37H29ClN6/c1-27-24-39-26-43(27)25-28-20-22-29(23-21-28)32-16-8-9-17-33(32)36-40-41-42-44(36)37(30-12-4-2-5-13-30,31-14-6-3-7-15-31)34-18-10-11-19-35(34)38/h2-24,26H,25H2,1H3
InChIKeyOHEWKAAEKWWUBM-UHFFFAOYSA-N
MW593.13 g/mol
LogP8.05
Rot. Bonds8

About 1-[(2-chlorophenyl)-diphenylmethyl]-5-[2-[4-[(5-methylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole

1-[(2-chlorophenyl)-diphenylmethyl]-5-[2-[4-[(5-methylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole (PubChem CID 25118255) has the molecular formula C37H29ClN6 and a molecular weight of 593.13 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)-diphenylmethyl]-5-[2-[4-[(5-methylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole.

Molecular Properties

Compound Name1-[(2-chlorophenyl)-diphenylmethyl]-5-[2-[4-[(5-methylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole
PubChem CID25118255
Molecular FormulaC37H29ClN6
Molecular Weight593.13 g/mol
Exact Mass592.21
IUPAC Name1-[(2-chlorophenyl)-diphenylmethyl]-5-[2-[4-[(5-methylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole
SMILESCc1cncn1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C37H29ClN6/c1-27-24-39-26-43(27)25-28-20-22-29(23-21-28)32-16-8-9-17-33(32)36-40-41-42-44(36)37(30-12-4-2-5-13-30,31-14-6-3-7-15-31)34-18-10-11-19-35(34)38/h2-24,26H,25H2,1H3
InChIKeyOHEWKAAEKWWUBM-UHFFFAOYSA-N
XLogP8.05
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.13
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)-diphenylmethyl]-5-[2-[4-[(5-methylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole?
The IUPAC name of 1-[(2-chlorophenyl)-diphenylmethyl]-5-[2-[4-[(5-methylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole (CID 25118255) is 1-[(2-chlorophenyl)-diphenylmethyl]-5-[2-[4-[(5-methylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole.
What is the SMILES notation for 1-[(2-chlorophenyl)-diphenylmethyl]-5-[2-[4-[(5-methylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole?
The canonical SMILES for 1-[(2-chlorophenyl)-diphenylmethyl]-5-[2-[4-[(5-methylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole is Cc1cncn1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)-diphenylmethyl]-5-[2-[4-[(5-methylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole?
The InChIKey is OHEWKAAEKWWUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29ClN6/c1-27-24-39-26-43(27)25-28-20-22-29(23-21-28)32-16-8-9-17-33(32)36-40-41-42-44(36)37(30-12-4-2-5-13-30,31-14-6-3-7-15-31)34-18-10-11-19-35(34)38/h2-24,26H,25H2,1H3.
What are the key properties of 1-[(2-chlorophenyl)-diphenylmethyl]-5-[2-[4-[(5-methylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole?
1-[(2-chlorophenyl)-diphenylmethyl]-5-[2-[4-[(5-methylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole has a molecular weight of 593.13 g/mol, XLogP of 8.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)-diphenylmethyl]-5-[2-[4-[(5-methylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole is sourced from PubChem (CID 25118255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).