1-(2,6-ditert-butyl-4-phenylphenyl)-2-phenanthren-3-ylbenzimidazole

C41H38N2 — CID 170531895

IUPAC1-(2,6-ditert-butyl-4-phenylphenyl)-2-phenanthren-3-ylbenzimidazole
SMILESCC(C)(C)c1cc(-c2ccccc2)cc(C(C)(C)C)c1-n1c(-c2ccc3ccc4ccccc4c3c2)nc2ccccc21
InChIInChI=1S/C41H38N2/c1-40(2,3)34-25-31(27-14-8-7-9-15-27)26-35(41(4,5)6)38(34)43-37-19-13-12-18-36(37)42-39(43)30-23-22-29-21-20-28-16-10-11-17-32(28)33(29)24-30/h7-26H,1-6H3
InChIKeyYHRFWYPBZCHKSJ-UHFFFAOYSA-N
MW558.77 g/mol
LogP11.26
Rot. Bonds3

About 1-(2,6-ditert-butyl-4-phenylphenyl)-2-phenanthren-3-ylbenzimidazole

1-(2,6-ditert-butyl-4-phenylphenyl)-2-phenanthren-3-ylbenzimidazole (PubChem CID 170531895) has the molecular formula C41H38N2 and a molecular weight of 558.77 g/mol. Its IUPAC name is 1-(2,6-ditert-butyl-4-phenylphenyl)-2-phenanthren-3-ylbenzimidazole.

Molecular Properties

Compound Name1-(2,6-ditert-butyl-4-phenylphenyl)-2-phenanthren-3-ylbenzimidazole
PubChem CID170531895
Molecular FormulaC41H38N2
Molecular Weight558.77 g/mol
Exact Mass558.30
IUPAC Name1-(2,6-ditert-butyl-4-phenylphenyl)-2-phenanthren-3-ylbenzimidazole
SMILESCC(C)(C)c1cc(-c2ccccc2)cc(C(C)(C)C)c1-n1c(-c2ccc3ccc4ccccc4c3c2)nc2ccccc21
InChIInChI=1S/C41H38N2/c1-40(2,3)34-25-31(27-14-8-7-9-15-27)26-35(41(4,5)6)38(34)43-37-19-13-12-18-36(37)42-39(43)30-23-22-29-21-20-28-16-10-11-17-32(28)33(29)24-30/h7-26H,1-6H3
InChIKeyYHRFWYPBZCHKSJ-UHFFFAOYSA-N
XLogP11.26
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.77
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(7-tert-butylphenanthro[1,2-b][1]benzofuran-10-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176724514
1-(4-tert-butyl-2,6-diphenylphenyl)-2-(7-phenyldibenzothiophen-2-yl)benzimidazole
CID 156657496
2-benzo[c]phenanthren-2-yl-1-phenylbenzimidazole
CID 58526346
1-(10-naphthalen-2-ylanthracen-9-yl)-2-phenylbenzimidazole
CID 166510005
CID 174005103
CID 174005103
2-(7-phenanthren-3-ylbenzo[a]anthracen-12-yl)-4,6-diphenyl-1,3,5-triazine;1-(7-phenanthren-3-ylbenzo[a]anthracen-12-yl)-2-phenylbenzimidazole;7-phenanthren-3-yl-12-(4-phenylphenyl)benzo[a]anthracene
CID 158397340
1-[2,6-di(propan-2-yl)phenyl]-2-(17-thiahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),18(23),19,21-dodecaen-21-yl)benzimidazole
CID 167355085
1-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylbenzimidazole
CID 167411818
1-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-2-phenylbenzimidazole
CID 167410373
2-[4-[9-(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
CID 167136922
[6-[1-(2-tert-butylphenyl)benzimidazol-2-yl]triphenylen-2-yl]-trimethylgermane
CID 168743401
3,6-diphenyl-9-[4-(2-phenylbenzimidazol-1-yl)phenyl]carbazole
CID 123380544

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-ditert-butyl-4-phenylphenyl)-2-phenanthren-3-ylbenzimidazole?
The IUPAC name of 1-(2,6-ditert-butyl-4-phenylphenyl)-2-phenanthren-3-ylbenzimidazole (CID 170531895) is 1-(2,6-ditert-butyl-4-phenylphenyl)-2-phenanthren-3-ylbenzimidazole.
What is the SMILES notation for 1-(2,6-ditert-butyl-4-phenylphenyl)-2-phenanthren-3-ylbenzimidazole?
The canonical SMILES for 1-(2,6-ditert-butyl-4-phenylphenyl)-2-phenanthren-3-ylbenzimidazole is CC(C)(C)c1cc(-c2ccccc2)cc(C(C)(C)C)c1-n1c(-c2ccc3ccc4ccccc4c3c2)nc2ccccc21.
What is the InChIKey of 1-(2,6-ditert-butyl-4-phenylphenyl)-2-phenanthren-3-ylbenzimidazole?
The InChIKey is YHRFWYPBZCHKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N2/c1-40(2,3)34-25-31(27-14-8-7-9-15-27)26-35(41(4,5)6)38(34)43-37-19-13-12-18-36(37)42-39(43)30-23-22-29-21-20-28-16-10-11-17-32(28)33(29)24-30/h7-26H,1-6H3.
What are the key properties of 1-(2,6-ditert-butyl-4-phenylphenyl)-2-phenanthren-3-ylbenzimidazole?
1-(2,6-ditert-butyl-4-phenylphenyl)-2-phenanthren-3-ylbenzimidazole has a molecular weight of 558.77 g/mol, XLogP of 11.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-ditert-butyl-4-phenylphenyl)-2-phenanthren-3-ylbenzimidazole is sourced from PubChem (CID 170531895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).