2-methyl-1-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole

C42H28N2 — CID 58898396

IUPAC2-methyl-1-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole
SMILESCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C42H28N2/c1-27-43-39-20-10-11-21-40(39)44(27)30-24-22-28(23-25-30)41-34-16-6-8-18-36(34)42(37-19-9-7-17-35(37)41)38-26-29-12-2-3-13-31(29)32-14-4-5-15-33(32)38/h2-26H,1H3
InChIKeyOCASFLWIHIYEHP-UHFFFAOYSA-N
MW560.70 g/mol
LogP11.28
Rot. Bonds3

About 2-methyl-1-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole

2-methyl-1-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole (PubChem CID 58898396) has the molecular formula C42H28N2 and a molecular weight of 560.70 g/mol. Its IUPAC name is 2-methyl-1-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name2-methyl-1-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole
PubChem CID58898396
Molecular FormulaC42H28N2
Molecular Weight560.70 g/mol
Exact Mass560.23
IUPAC Name2-methyl-1-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole
SMILESCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C42H28N2/c1-27-43-39-20-10-11-21-40(39)44(27)30-24-22-28(23-25-30)41-34-16-6-8-18-36(34)42(37-19-9-7-17-35(37)41)38-26-29-12-2-3-13-31(29)32-14-4-5-15-33(32)38/h2-26H,1H3
InChIKeyOCASFLWIHIYEHP-UHFFFAOYSA-N
XLogP11.28
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[4-(10-triphenylen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 139519819
2-methyl-1-[4-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 87412320
2-methyl-1-[4-[10-[3-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 59408445
1-[4-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 58898414
1-[4-[10-(2,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 139519792
1-naphthalen-1-yl-2-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole
CID 170236310
2-methyl-1-[4-(10-naphtho[2,3-b][1]benzofuran-3-ylanthracen-9-yl)phenyl]benzimidazole
CID 134487962
1-[4-[10-[3-[3-[5-[10-[4-(2-methylbenzimidazol-1-yl)phenyl]anthracen-9-yl]naphthalen-2-yl]phenyl]-5-phenylphenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole
CID 139519929
1-[4-[10-[9,9-bis(trideuteriomethyl)fluoren-2-yl]anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 169070805
2-[4-[10-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 167410752
1-[4-(10-phenylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169071527
1-[3-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 170235619

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole?
The IUPAC name of 2-methyl-1-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole (CID 58898396) is 2-methyl-1-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole.
What is the SMILES notation for 2-methyl-1-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole?
The canonical SMILES for 2-methyl-1-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole is Cc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3ccccc23)cc1.
What is the InChIKey of 2-methyl-1-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole?
The InChIKey is OCASFLWIHIYEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2/c1-27-43-39-20-10-11-21-40(39)44(27)30-24-22-28(23-25-30)41-34-16-6-8-18-36(34)42(37-19-9-7-17-35(37)41)38-26-29-12-2-3-13-31(29)32-14-4-5-15-33(32)38/h2-26H,1H3.
What are the key properties of 2-methyl-1-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole?
2-methyl-1-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole has a molecular weight of 560.70 g/mol, XLogP of 11.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]benzimidazole is sourced from PubChem (CID 58898396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).