5-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-8-methyl-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole

C39H33N3O2 — CID 171426320

IUPAC5-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-8-methyl-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole
SMILESCc1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cccc3C(C)C)cc3oc(-c4ccccc4)nc3c12
InChIInChI=1S/C39H33N3O2/c1-22(2)26-14-11-15-27(23(3)4)36(26)42-31-17-10-9-16-30(31)40-38(42)29-21-33-35(41-39(44-33)25-12-7-6-8-13-25)34-28-19-18-24(5)20-32(28)43-37(29)34/h6-23H,1-5H3
InChIKeyZVNDPVUGEAUJJZ-UHFFFAOYSA-N
MW575.71 g/mol
LogP10.96
Rot. Bonds5

About 5-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-8-methyl-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole

5-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-8-methyl-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole (PubChem CID 171426320) has the molecular formula C39H33N3O2 and a molecular weight of 575.71 g/mol. Its IUPAC name is 5-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-8-methyl-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole.

Molecular Properties

Compound Name5-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-8-methyl-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole
PubChem CID171426320
Molecular FormulaC39H33N3O2
Molecular Weight575.71 g/mol
Exact Mass575.26
IUPAC Name5-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-8-methyl-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole
SMILESCc1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cccc3C(C)C)cc3oc(-c4ccccc4)nc3c12
InChIInChI=1S/C39H33N3O2/c1-22(2)26-14-11-15-27(23(3)4)36(26)42-31-17-10-9-16-30(31)40-38(42)29-21-33-35(41-39(44-33)25-12-7-6-8-13-25)34-28-19-18-24(5)20-32(28)43-37(29)34/h6-23H,1-5H3
InChIKeyZVNDPVUGEAUJJZ-UHFFFAOYSA-N
XLogP10.96
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,8-diphenyl-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-e][1,3]benzoxazole
CID 171426352
1-[2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
CID 162776703
1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(1,7-dimethyldibenzofuran-4-yl)benzimidazole
CID 166499090
2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176751448
2-(1-methyl-7-phenyldibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170316049
[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]-trimethylsilane
CID 170931382
2-dibenzofuran-4-yl-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazole
CID 167356370
2-(1-fluoro-7-phenyldibenzofuran-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 169299441
2-(7-fluoro-1-methyldibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170316047
2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156657595
2-(1,7-dimethyldibenzofuran-4-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine
CID 156657144
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 156659271

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-8-methyl-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole?
The IUPAC name of 5-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-8-methyl-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole (CID 171426320) is 5-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-8-methyl-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole.
What is the SMILES notation for 5-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-8-methyl-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole?
The canonical SMILES for 5-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-8-methyl-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole is Cc1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cccc3C(C)C)cc3oc(-c4ccccc4)nc3c12.
What is the InChIKey of 5-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-8-methyl-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole?
The InChIKey is ZVNDPVUGEAUJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N3O2/c1-22(2)26-14-11-15-27(23(3)4)36(26)42-31-17-10-9-16-30(31)40-38(42)29-21-33-35(41-39(44-33)25-12-7-6-8-13-25)34-28-19-18-24(5)20-32(28)43-37(29)34/h6-23H,1-5H3.
What are the key properties of 5-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-8-methyl-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole?
5-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-8-methyl-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole has a molecular weight of 575.71 g/mol, XLogP of 10.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-8-methyl-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazole is sourced from PubChem (CID 171426320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).