2-[9-methyl-7-(trideuteriomethyl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole

C39H36N2O — CID 159199965

IUPAC2-[9-methyl-7-(trideuteriomethyl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
SMILES[2H]C([2H])([2H])c1cc(C)c2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)cccc12
InChIInChI=1S/C39H36N2O/c1-23(2)31-21-28(27-13-8-7-9-14-27)22-32(24(3)4)37(31)41-34-18-11-10-17-33(34)40-39(41)30-16-12-15-29-36-26(6)19-25(5)20-35(36)42-38(29)30/h7-24H,1-6H3/i5D3
InChIKeyBHUGWCOSWFWQEC-VPYROQPTSA-N
MW551.75 g/mol
LogP11.12
Rot. Bonds6

About 2-[9-methyl-7-(trideuteriomethyl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole

2-[9-methyl-7-(trideuteriomethyl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (PubChem CID 159199965) has the molecular formula C39H36N2O and a molecular weight of 551.75 g/mol. Its IUPAC name is 2-[9-methyl-7-(trideuteriomethyl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name2-[9-methyl-7-(trideuteriomethyl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
PubChem CID159199965
Molecular FormulaC39H36N2O
Molecular Weight551.75 g/mol
Exact Mass551.30
IUPAC Name2-[9-methyl-7-(trideuteriomethyl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
SMILES[2H]C([2H])([2H])c1cc(C)c2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)cccc12
InChIInChI=1S/C39H36N2O/c1-23(2)31-21-28(27-13-8-7-9-14-27)22-32(24(3)4)37(31)41-34-18-11-10-17-33(34)40-39(41)30-16-12-15-29-36-26(6)19-25(5)20-35(36)42-38(29)30/h7-24H,1-6H3/i5D3
InChIKeyBHUGWCOSWFWQEC-VPYROQPTSA-N
XLogP11.12
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.75
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 161367305
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
8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-15-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 176823726
2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156657595
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-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 156659271
8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 129021274
18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene
CID 176823066
1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 167388071
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
7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[3,2-b][1,8]naphthyridine
CID 176823263
5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-(trideuteriomethyl)-3-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,11,13,15,17,19-decaene
CID 176823580

Frequently Asked Questions

What is the IUPAC name of 2-[9-methyl-7-(trideuteriomethyl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?
The IUPAC name of 2-[9-methyl-7-(trideuteriomethyl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (CID 159199965) is 2-[9-methyl-7-(trideuteriomethyl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.
What is the SMILES notation for 2-[9-methyl-7-(trideuteriomethyl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?
The canonical SMILES for 2-[9-methyl-7-(trideuteriomethyl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is [2H]C([2H])([2H])c1cc(C)c2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)cccc12.
What is the InChIKey of 2-[9-methyl-7-(trideuteriomethyl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?
The InChIKey is BHUGWCOSWFWQEC-VPYROQPTSA-N. The full InChI is InChI=1S/C39H36N2O/c1-23(2)31-21-28(27-13-8-7-9-14-27)22-32(24(3)4)37(31)41-34-18-11-10-17-33(34)40-39(41)30-16-12-15-29-36-26(6)19-25(5)20-35(36)42-38(29)30/h7-24H,1-6H3/i5D3.
What are the key properties of 2-[9-methyl-7-(trideuteriomethyl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?
2-[9-methyl-7-(trideuteriomethyl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole has a molecular weight of 551.75 g/mol, XLogP of 11.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-methyl-7-(trideuteriomethyl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 159199965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).