(3-benzylimidazol-4-yl)-(2-methyl-4-phenylquinazolin-6-yl)methanone;(3-benzylimidazol-4-yl)-(5-phenyltetrazolo[1,5-a]quinazolin-7-yl)methanol;ethane;iodomethane

C64H78IN11O2 — CID 158420390

IUPAC(3-benzylimidazol-4-yl)-(2-methyl-4-phenylquinazolin-6-yl)methanone;(3-benzylimidazol-4-yl)-(5-phenyltetrazolo[1,5-a]quinazolin-7-yl)methanol;ethane;iodomethane
SMILESCC.CC.CC.CC.CC.CC.CI.Cc1nc(-c2ccccc2)c2cc(C(=O)c3cncn3Cc3ccccc3)ccc2n1.OC(c1ccc2c(c1)c(-c1ccccc1)nc1nnnn12)c1cncn1Cc1ccccc1
InChIInChI=1S/C26H20N4O.C25H19N7O.6C2H6.CH3I/c1-18-28-23-13-12-21(14-22(23)25(29-18)20-10-6-3-7-11-20)26(31)24-15-27-17-30(24)16-19-8-4-2-5-9-19;33-24(22-14-26-16-31(22)15-17-7-3-1-4-8-17)19-11-12-21-20(13-19)23(18-9-5-2-6-10-18)27-25-28-29-30-32(21)25;7*1-2/h2-15,17H,16H2,1H3;1-14,16,24,33H,15H2;6*1-2H3;1H3
InChIKeyHAKNUVKLVJHIBQ-UHFFFAOYSA-N
MW1160.31 g/mol
LogP15.96
Rot. Bonds10

About (3-benzylimidazol-4-yl)-(2-methyl-4-phenylquinazolin-6-yl)methanone;(3-benzylimidazol-4-yl)-(5-phenyltetrazolo[1,5-a]quinazolin-7-yl)methanol;ethane;iodomethane

(3-benzylimidazol-4-yl)-(2-methyl-4-phenylquinazolin-6-yl)methanone;(3-benzylimidazol-4-yl)-(5-phenyltetrazolo[1,5-a]quinazolin-7-yl)methanol;ethane;iodomethane (PubChem CID 158420390) has the molecular formula C64H78IN11O2 and a molecular weight of 1160.31 g/mol. Its IUPAC name is (3-benzylimidazol-4-yl)-(2-methyl-4-phenylquinazolin-6-yl)methanone;(3-benzylimidazol-4-yl)-(5-phenyltetrazolo[1,5-a]quinazolin-7-yl)methanol;ethane;iodomethane.

Molecular Properties

Compound Name(3-benzylimidazol-4-yl)-(2-methyl-4-phenylquinazolin-6-yl)methanone;(3-benzylimidazol-4-yl)-(5-phenyltetrazolo[1,5-a]quinazolin-7-yl)methanol;ethane;iodomethane
PubChem CID158420390
Molecular FormulaC64H78IN11O2
Molecular Weight1160.31 g/mol
Exact Mass1159.54
IUPAC Name(3-benzylimidazol-4-yl)-(2-methyl-4-phenylquinazolin-6-yl)methanone;(3-benzylimidazol-4-yl)-(5-phenyltetrazolo[1,5-a]quinazolin-7-yl)methanol;ethane;iodomethane
SMILESCC.CC.CC.CC.CC.CC.CI.Cc1nc(-c2ccccc2)c2cc(C(=O)c3cncn3Cc3ccccc3)ccc2n1.OC(c1ccc2c(c1)c(-c1ccccc1)nc1nnnn12)c1cncn1Cc1ccccc1
InChIInChI=1S/C26H20N4O.C25H19N7O.6C2H6.CH3I/c1-18-28-23-13-12-21(14-22(23)25(29-18)20-10-6-3-7-11-20)26(31)24-15-27-17-30(24)16-19-8-4-2-5-9-19;33-24(22-14-26-16-31(22)15-17-7-3-1-4-8-17)19-11-12-21-20(13-19)23(18-9-5-2-6-10-18)27-25-28-29-30-32(21)25;7*1-2/h2-15,17H,16H2,1H3;1-14,16,24,33H,15H2;6*1-2H3;1H3
InChIKeyHAKNUVKLVJHIBQ-UHFFFAOYSA-N
XLogP15.96
TPSA154.69 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.31
LogP ≤ 515.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-benzylimidazol-4-yl)-(2-methyl-4-phenylquinazolin-6-yl)methanone;(3-benzylimidazol-4-yl)-(5-phenyltetrazolo[1,5-a]quinazolin-7-yl)methanol;ethane;iodomethane?
The IUPAC name of (3-benzylimidazol-4-yl)-(2-methyl-4-phenylquinazolin-6-yl)methanone;(3-benzylimidazol-4-yl)-(5-phenyltetrazolo[1,5-a]quinazolin-7-yl)methanol;ethane;iodomethane (CID 158420390) is (3-benzylimidazol-4-yl)-(2-methyl-4-phenylquinazolin-6-yl)methanone;(3-benzylimidazol-4-yl)-(5-phenyltetrazolo[1,5-a]quinazolin-7-yl)methanol;ethane;iodomethane.
What is the SMILES notation for (3-benzylimidazol-4-yl)-(2-methyl-4-phenylquinazolin-6-yl)methanone;(3-benzylimidazol-4-yl)-(5-phenyltetrazolo[1,5-a]quinazolin-7-yl)methanol;ethane;iodomethane?
The canonical SMILES for (3-benzylimidazol-4-yl)-(2-methyl-4-phenylquinazolin-6-yl)methanone;(3-benzylimidazol-4-yl)-(5-phenyltetrazolo[1,5-a]quinazolin-7-yl)methanol;ethane;iodomethane is CC.CC.CC.CC.CC.CC.CI.Cc1nc(-c2ccccc2)c2cc(C(=O)c3cncn3Cc3ccccc3)ccc2n1.OC(c1ccc2c(c1)c(-c1ccccc1)nc1nnnn12)c1cncn1Cc1ccccc1.
What is the InChIKey of (3-benzylimidazol-4-yl)-(2-methyl-4-phenylquinazolin-6-yl)methanone;(3-benzylimidazol-4-yl)-(5-phenyltetrazolo[1,5-a]quinazolin-7-yl)methanol;ethane;iodomethane?
The InChIKey is HAKNUVKLVJHIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O.C25H19N7O.6C2H6.CH3I/c1-18-28-23-13-12-21(14-22(23)25(29-18)20-10-6-3-7-11-20)26(31)24-15-27-17-30(24)16-19-8-4-2-5-9-19;33-24(22-14-26-16-31(22)15-17-7-3-1-4-8-17)19-11-12-21-20(13-19)23(18-9-5-2-6-10-18)27-25-28-29-30-32(21)25;7*1-2/h2-15,17H,16H2,1H3;1-14,16,24,33H,15H2;6*1-2H3;1H3.
What are the key properties of (3-benzylimidazol-4-yl)-(2-methyl-4-phenylquinazolin-6-yl)methanone;(3-benzylimidazol-4-yl)-(5-phenyltetrazolo[1,5-a]quinazolin-7-yl)methanol;ethane;iodomethane?
(3-benzylimidazol-4-yl)-(2-methyl-4-phenylquinazolin-6-yl)methanone;(3-benzylimidazol-4-yl)-(5-phenyltetrazolo[1,5-a]quinazolin-7-yl)methanol;ethane;iodomethane has a molecular weight of 1160.31 g/mol, XLogP of 15.96, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylimidazol-4-yl)-(2-methyl-4-phenylquinazolin-6-yl)methanone;(3-benzylimidazol-4-yl)-(5-phenyltetrazolo[1,5-a]quinazolin-7-yl)methanol;ethane;iodomethane is sourced from PubChem (CID 158420390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).