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

C40H35ClN6 — CID 25118258

IUPAC5-[2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]phenyl]-1-[(2-chlorophenyl)-diphenylmethyl]tetrazole
SMILESCCCCc1cncn1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C40H35ClN6/c1-2-3-18-34-27-42-29-46(34)28-30-23-25-31(26-24-30)35-19-10-11-20-36(35)39-43-44-45-47(39)40(32-14-6-4-7-15-32,33-16-8-5-9-17-33)37-21-12-13-22-38(37)41/h4-17,19-27,29H,2-3,18,28H2,1H3
InChIKeyZGEVVPZWSGKCLB-UHFFFAOYSA-N
MW635.22 g/mol
LogP9.09
Rot. Bonds11

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

5-[2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]phenyl]-1-[(2-chlorophenyl)-diphenylmethyl]tetrazole (PubChem CID 25118258) has the molecular formula C40H35ClN6 and a molecular weight of 635.22 g/mol. Its IUPAC name is 5-[2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]phenyl]-1-[(2-chlorophenyl)-diphenylmethyl]tetrazole.

Molecular Properties

Compound Name5-[2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]phenyl]-1-[(2-chlorophenyl)-diphenylmethyl]tetrazole
PubChem CID25118258
Molecular FormulaC40H35ClN6
Molecular Weight635.22 g/mol
Exact Mass634.26
IUPAC Name5-[2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]phenyl]-1-[(2-chlorophenyl)-diphenylmethyl]tetrazole
SMILESCCCCc1cncn1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C40H35ClN6/c1-2-3-18-34-27-42-29-46(34)28-30-23-25-31(26-24-30)35-19-10-11-20-36(35)39-43-44-45-47(39)40(32-14-6-4-7-15-32,33-16-8-5-9-17-33)37-21-12-13-22-38(37)41/h4-17,19-27,29H,2-3,18,28H2,1H3
InChIKeyZGEVVPZWSGKCLB-UHFFFAOYSA-N
XLogP9.09
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.22
LogP ≤ 59.09
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 5-[2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]phenyl]-1-[(2-chlorophenyl)-diphenylmethyl]tetrazole?
The IUPAC name of 5-[2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]phenyl]-1-[(2-chlorophenyl)-diphenylmethyl]tetrazole (CID 25118258) is 5-[2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]phenyl]-1-[(2-chlorophenyl)-diphenylmethyl]tetrazole.
What is the SMILES notation for 5-[2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]phenyl]-1-[(2-chlorophenyl)-diphenylmethyl]tetrazole?
The canonical SMILES for 5-[2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]phenyl]-1-[(2-chlorophenyl)-diphenylmethyl]tetrazole is CCCCc1cncn1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of 5-[2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]phenyl]-1-[(2-chlorophenyl)-diphenylmethyl]tetrazole?
The InChIKey is ZGEVVPZWSGKCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35ClN6/c1-2-3-18-34-27-42-29-46(34)28-30-23-25-31(26-24-30)35-19-10-11-20-36(35)39-43-44-45-47(39)40(32-14-6-4-7-15-32,33-16-8-5-9-17-33)37-21-12-13-22-38(37)41/h4-17,19-27,29H,2-3,18,28H2,1H3.
What are the key properties of 5-[2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]phenyl]-1-[(2-chlorophenyl)-diphenylmethyl]tetrazole?
5-[2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]phenyl]-1-[(2-chlorophenyl)-diphenylmethyl]tetrazole has a molecular weight of 635.22 g/mol, XLogP of 9.09, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]phenyl]-1-[(2-chlorophenyl)-diphenylmethyl]tetrazole is sourced from PubChem (CID 25118258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).