2-(3-methyl-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole

C46H38N2O2 — CID 168844931

IUPAC2-(3-methyl-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
SMILESCc1c(-c2ccccc2)oc2cc3oc4c(-c5nc6ccccc6n5-c5c(C(C)C)cc(-c6ccccc6)cc5C(C)C)cccc4c3cc12
InChIInChI=1S/C46H38N2O2/c1-27(2)35-23-32(30-15-8-6-9-16-30)24-36(28(3)4)43(35)48-40-22-13-12-21-39(40)47-46(48)34-20-14-19-33-38-25-37-29(5)44(31-17-10-7-11-18-31)49-41(37)26-42(38)50-45(33)34/h6-28H,1-5H3
InChIKeyNDWDBMDHULNUSW-UHFFFAOYSA-N
MW650.82 g/mol
LogP13.23
Rot. Bonds6

About 2-(3-methyl-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole

2-(3-methyl-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (PubChem CID 168844931) has the molecular formula C46H38N2O2 and a molecular weight of 650.82 g/mol. Its IUPAC name is 2-(3-methyl-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name2-(3-methyl-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
PubChem CID168844931
Molecular FormulaC46H38N2O2
Molecular Weight650.82 g/mol
Exact Mass650.29
IUPAC Name2-(3-methyl-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
SMILESCc1c(-c2ccccc2)oc2cc3oc4c(-c5nc6ccccc6n5-c5c(C(C)C)cc(-c6ccccc6)cc5C(C)C)cccc4c3cc12
InChIInChI=1S/C46H38N2O2/c1-27(2)35-23-32(30-15-8-6-9-16-30)24-36(28(3)4)43(35)48-40-22-13-12-21-39(40)47-46(48)34-20-14-19-33-38-25-37-29(5)44(31-17-10-7-11-18-31)49-41(37)26-42(38)50-45(33)34/h6-28H,1-5H3
InChIKeyNDWDBMDHULNUSW-UHFFFAOYSA-N
XLogP13.23
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(10,14,21-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-8-yl)benzimidazole
CID 168799242
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 156659271
1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 167388071
2,3-diphenyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f]benzimidazole
CID 168844888
2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156657595
2-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 171461671
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzoxazole
CID 176752076
1-[2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
CID 162776703
8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-(trideuteriomethyl)-10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene
CID 176823023
1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(7,8-dimethyldibenzofuran-4-yl)benzimidazole
CID 156658516
8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 129021274
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzothiazole
CID 176752045

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?
The IUPAC name of 2-(3-methyl-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (CID 168844931) is 2-(3-methyl-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.
What is the SMILES notation for 2-(3-methyl-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?
The canonical SMILES for 2-(3-methyl-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is Cc1c(-c2ccccc2)oc2cc3oc4c(-c5nc6ccccc6n5-c5c(C(C)C)cc(-c6ccccc6)cc5C(C)C)cccc4c3cc12.
What is the InChIKey of 2-(3-methyl-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?
The InChIKey is NDWDBMDHULNUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N2O2/c1-27(2)35-23-32(30-15-8-6-9-16-30)24-36(28(3)4)43(35)48-40-22-13-12-21-39(40)47-46(48)34-20-14-19-33-38-25-37-29(5)44(31-17-10-7-11-18-31)49-41(37)26-42(38)50-45(33)34/h6-28H,1-5H3.
What are the key properties of 2-(3-methyl-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?
2-(3-methyl-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole has a molecular weight of 650.82 g/mol, XLogP of 13.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 168844931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).