2-(7-tert-butylphenanthro[1,2-b][1]benzofuran-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole

C49H44N2O — CID 176724514

IUPAC2-(7-tert-butylphenanthro[1,2-b][1]benzofuran-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2ccc(C(C)(C)C)c3c2oc2c4ccc5ccccc5c4ccc23)nc2ccccc21
InChIInChI=1S/C49H44N2O/c1-29(2)39-27-33(31-15-9-8-10-16-31)28-40(30(3)4)45(39)51-43-20-14-13-19-42(43)50-48(51)38-25-26-41(49(5,6)7)44-37-24-23-35-34-18-12-11-17-32(34)21-22-36(35)46(37)52-47(38)44/h8-30H,1-7H3
InChIKeyLHDHLOXYXDBPQZ-UHFFFAOYSA-N
MW676.90 g/mol
LogP14.11
Rot. Bonds5

About 2-(7-tert-butylphenanthro[1,2-b][1]benzofuran-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole

2-(7-tert-butylphenanthro[1,2-b][1]benzofuran-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (PubChem CID 176724514) has the molecular formula C49H44N2O and a molecular weight of 676.90 g/mol. Its IUPAC name is 2-(7-tert-butylphenanthro[1,2-b][1]benzofuran-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name2-(7-tert-butylphenanthro[1,2-b][1]benzofuran-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
PubChem CID176724514
Molecular FormulaC49H44N2O
Molecular Weight676.90 g/mol
Exact Mass676.35
IUPAC Name2-(7-tert-butylphenanthro[1,2-b][1]benzofuran-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2ccc(C(C)(C)C)c3c2oc2c4ccc5ccccc5c4ccc23)nc2ccccc21
InChIInChI=1S/C49H44N2O/c1-29(2)39-27-33(31-15-9-8-10-16-31)28-40(30(3)4)45(39)51-43-20-14-13-19-42(43)50-48(51)38-25-26-41(49(5,6)7)44-37-24-23-35-34-18-12-11-17-32(34)21-22-36(35)46(37)52-47(38)44/h8-30H,1-7H3
InChIKeyLHDHLOXYXDBPQZ-UHFFFAOYSA-N
XLogP14.11
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.90
LogP ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(1-tert-butyl-7-fluorodibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176724376
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-phenanthro[1,2-b][1]benzofuran-10-yl-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazole
CID 156659584
trimethyl-[4-[4-(2-naphtho[1,2-b][1]benzofuran-10-ylbenzimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]phenyl]germane
CID 168743438
trimethyl-[4-(2-naphtho[1,2-b][1]benzofuran-10-ylbenzimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]silane
CID 176583988
1-[4-(2-methylpropyl)-2,6-di(propan-2-yl)phenyl]-2-naphtho[1,2-b][1]benzofuran-10-ylbenzimidazole
CID 167339206
1,5-dimethyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-c]pyridine
CID 156669552
2-(5,6-dimethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 177263309
6-tert-butyl-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176624322
2-(1-methyl-7-phenyldibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170316049
2-(7-fluoro-1-methyldibenzofuran-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170316047
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 2-(7-tert-butylphenanthro[1,2-b][1]benzofuran-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?
The IUPAC name of 2-(7-tert-butylphenanthro[1,2-b][1]benzofuran-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (CID 176724514) is 2-(7-tert-butylphenanthro[1,2-b][1]benzofuran-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.
What is the SMILES notation for 2-(7-tert-butylphenanthro[1,2-b][1]benzofuran-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?
The canonical SMILES for 2-(7-tert-butylphenanthro[1,2-b][1]benzofuran-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2ccc(C(C)(C)C)c3c2oc2c4ccc5ccccc5c4ccc23)nc2ccccc21.
What is the InChIKey of 2-(7-tert-butylphenanthro[1,2-b][1]benzofuran-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?
The InChIKey is LHDHLOXYXDBPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44N2O/c1-29(2)39-27-33(31-15-9-8-10-16-31)28-40(30(3)4)45(39)51-43-20-14-13-19-42(43)50-48(51)38-25-26-41(49(5,6)7)44-37-24-23-35-34-18-12-11-17-32(34)21-22-36(35)46(37)52-47(38)44/h8-30H,1-7H3.
What are the key properties of 2-(7-tert-butylphenanthro[1,2-b][1]benzofuran-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?
2-(7-tert-butylphenanthro[1,2-b][1]benzofuran-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole has a molecular weight of 676.90 g/mol, XLogP of 14.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-tert-butylphenanthro[1,2-b][1]benzofuran-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 176724514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).