1-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole

C51H48N2O — CID 176865596

IUPAC1-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
SMILESCC(C)c1cc(-c2ccc3c(c2)C2(C)CCC3(C)CC2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21
InChIInChI=1S/C51H48N2O/c1-31(2)40-27-36(34-20-22-42-43(29-34)51(6)25-23-50(42,5)24-26-51)28-41(32(3)4)47(40)53-45-18-11-10-17-44(45)52-49(53)39-16-12-15-38-37-21-19-35(30-46(37)54-48(38)39)33-13-8-7-9-14-33/h7-22,27-32H,23-26H2,1-6H3
InChIKeyXEVYQWPXXPUOTC-UHFFFAOYSA-N
MW704.96 g/mol
LogP14.28
Rot. Bonds6

About 1-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole

1-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole (PubChem CID 176865596) has the molecular formula C51H48N2O and a molecular weight of 704.96 g/mol. Its IUPAC name is 1-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole.

Molecular Properties

Compound Name1-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
PubChem CID176865596
Molecular FormulaC51H48N2O
Molecular Weight704.96 g/mol
Exact Mass704.38
IUPAC Name1-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
SMILESCC(C)c1cc(-c2ccc3c(c2)C2(C)CCC3(C)CC2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21
InChIInChI=1S/C51H48N2O/c1-31(2)40-27-36(34-20-22-42-43(29-34)51(6)25-23-50(42,5)24-26-51)28-41(32(3)4)47(40)53-45-18-11-10-17-44(45)52-49(53)39-16-12-15-38-37-21-19-35(30-46(37)54-48(38)39)33-13-8-7-9-14-33/h7-22,27-32H,23-26H2,1-6H3
InChIKeyXEVYQWPXXPUOTC-UHFFFAOYSA-N
XLogP14.28
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.96
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole with MolForge

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
CID 162776703
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-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 156659271
3-[6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]benzonitrile
CID 171461592
2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156657595
1-[4-(1,1-dimethyl-3,4-dihydro-2H-1-benzogermin-6-yl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
CID 168743639
1-[2,6-di(propan-2-yl)-4-(1,1,3,3-tetramethyl-2H-1,3-benzosilagermol-6-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole
CID 169322532
1-(2,6-diphenylphenyl)-2-[7-(4-phenylphenyl)dibenzofuran-4-yl]benzimidazole
CID 156657361
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
2-(1-methyl-7-phenyldibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170316049
3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(4-phenylphenyl)dibenzofuran-4-yl]imidazo[4,5-b]quinoline
CID 164826222
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-[2,3,4,6-tetrafluoro-5-(trifluoromethyl)phenyl]dibenzofuran-4-yl]benzimidazole
CID 169301365

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole?
The IUPAC name of 1-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole (CID 176865596) is 1-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole.
What is the SMILES notation for 1-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole?
The canonical SMILES for 1-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole is CC(C)c1cc(-c2ccc3c(c2)C2(C)CCC3(C)CC2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc(-c4ccccc4)ccc23)nc2ccccc21.
What is the InChIKey of 1-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole?
The InChIKey is XEVYQWPXXPUOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N2O/c1-31(2)40-27-36(34-20-22-42-43(29-34)51(6)25-23-50(42,5)24-26-51)28-41(32(3)4)47(40)53-45-18-11-10-17-44(45)52-49(53)39-16-12-15-38-37-21-19-35(30-46(37)54-48(38)39)33-13-8-7-9-14-33/h7-22,27-32H,23-26H2,1-6H3.
What are the key properties of 1-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole?
1-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole has a molecular weight of 704.96 g/mol, XLogP of 14.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyldibenzofuran-4-yl)benzimidazole is sourced from PubChem (CID 176865596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).