(2R)-1-[3-methoxy-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2-methyl-3-phenyl-2H-benzimidazole

C37H44N2O — CID 138671015

IUPAC(2R)-1-[3-methoxy-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2-methyl-3-phenyl-2H-benzimidazole
SMILESCOc1cc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(N2c3ccccc3N(c3ccccc3)[C@H]2C)c1C
InChIInChI=1S/C37H44N2O/c1-23(2)28-19-31(24(3)4)37(32(20-28)25(5)6)29-21-35(26(7)36(22-29)40-9)39-27(8)38(30-15-11-10-12-16-30)33-17-13-14-18-34(33)39/h10-25,27H,1-9H3/t27-/m1/s1
InChIKeyVHVVWJOKWDDDHX-HHHXNRCGSA-N
MW532.77 g/mol
LogP10.68
Rot. Bonds7

About (2R)-1-[3-methoxy-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2-methyl-3-phenyl-2H-benzimidazole

(2R)-1-[3-methoxy-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2-methyl-3-phenyl-2H-benzimidazole (PubChem CID 138671015) has the molecular formula C37H44N2O and a molecular weight of 532.77 g/mol. Its IUPAC name is (2R)-1-[3-methoxy-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2-methyl-3-phenyl-2H-benzimidazole.

Molecular Properties

Compound Name(2R)-1-[3-methoxy-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2-methyl-3-phenyl-2H-benzimidazole
PubChem CID138671015
Molecular FormulaC37H44N2O
Molecular Weight532.77 g/mol
Exact Mass532.35
IUPAC Name(2R)-1-[3-methoxy-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2-methyl-3-phenyl-2H-benzimidazole
SMILESCOc1cc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(N2c3ccccc3N(c3ccccc3)[C@H]2C)c1C
InChIInChI=1S/C37H44N2O/c1-23(2)28-19-31(24(3)4)37(32(20-28)25(5)6)29-21-35(26(7)36(22-29)40-9)39-27(8)38(30-15-11-10-12-16-30)33-17-13-14-18-34(33)39/h10-25,27H,1-9H3/t27-/m1/s1
InChIKeyVHVVWJOKWDDDHX-HHHXNRCGSA-N
XLogP10.68
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-methoxy-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2-methyl-3-phenyl-2H-benzimidazole?
The IUPAC name of (2R)-1-[3-methoxy-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2-methyl-3-phenyl-2H-benzimidazole (CID 138671015) is (2R)-1-[3-methoxy-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2-methyl-3-phenyl-2H-benzimidazole.
What is the SMILES notation for (2R)-1-[3-methoxy-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2-methyl-3-phenyl-2H-benzimidazole?
The canonical SMILES for (2R)-1-[3-methoxy-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2-methyl-3-phenyl-2H-benzimidazole is COc1cc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(N2c3ccccc3N(c3ccccc3)[C@H]2C)c1C.
What is the InChIKey of (2R)-1-[3-methoxy-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2-methyl-3-phenyl-2H-benzimidazole?
The InChIKey is VHVVWJOKWDDDHX-HHHXNRCGSA-N. The full InChI is InChI=1S/C37H44N2O/c1-23(2)28-19-31(24(3)4)37(32(20-28)25(5)6)29-21-35(26(7)36(22-29)40-9)39-27(8)38(30-15-11-10-12-16-30)33-17-13-14-18-34(33)39/h10-25,27H,1-9H3/t27-/m1/s1.
What are the key properties of (2R)-1-[3-methoxy-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2-methyl-3-phenyl-2H-benzimidazole?
(2R)-1-[3-methoxy-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2-methyl-3-phenyl-2H-benzimidazole has a molecular weight of 532.77 g/mol, XLogP of 10.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-methoxy-2-methyl-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2-methyl-3-phenyl-2H-benzimidazole is sourced from PubChem (CID 138671015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).