2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole

C48H34N2 — CID 59195314

IUPAC2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole
SMILESCC1(C)c2ccccc2-c2c(-c3c4ccccc4c(-c4nc5ccccc5n4-c4ccccc4)c4ccc(-c5ccccc5)cc34)cccc21
InChIInChI=1S/C48H34N2/c1-48(2)40-24-12-11-22-37(40)45-38(23-15-25-41(45)48)44-34-20-9-10-21-35(34)46(36-29-28-32(30-39(36)44)31-16-5-3-6-17-31)47-49-42-26-13-14-27-43(42)50(47)33-18-7-4-8-19-33/h3-30H,1-2H3
InChIKeyXITNYAZJHWYOJG-UHFFFAOYSA-N
MW638.81 g/mol
LogP12.64
Rot. Bonds4

About 2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole

2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole (PubChem CID 59195314) has the molecular formula C48H34N2 and a molecular weight of 638.81 g/mol. Its IUPAC name is 2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole
PubChem CID59195314
Molecular FormulaC48H34N2
Molecular Weight638.81 g/mol
Exact Mass638.27
IUPAC Name2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole
SMILESCC1(C)c2ccccc2-c2c(-c3c4ccccc4c(-c4nc5ccccc5n4-c4ccccc4)c4ccc(-c5ccccc5)cc34)cccc21
InChIInChI=1S/C48H34N2/c1-48(2)40-24-12-11-22-37(40)45-38(23-15-25-41(45)48)44-34-20-9-10-21-35(34)46(36-29-28-32(30-39(36)44)31-16-5-3-6-17-31)47-49-42-26-13-14-27-43(42)50(47)33-18-7-4-8-19-33/h3-30H,1-2H3
InChIKeyXITNYAZJHWYOJG-UHFFFAOYSA-N
XLogP12.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[10-(9,9-dimethylfluoren-3-yl)-3-methylanthracen-9-yl]-1-phenylbenzimidazole
CID 59195603
9-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]acridine
CID 59196514
2-[3-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]phenyl]-1-phenylbenzimidazole
CID 58411898
3-[9,9-dimethyl-5-[3-(1-phenylbenzimidazol-2-yl)phenyl]fluoren-2-yl]-9-phenylcarbazole
CID 134595026
2-[4-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]phenyl]-1-phenylbenzimidazole
CID 58411797
5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole
CID 129192558
CID 23590271
CID 23590271
2-[3-(10,10-dimethyl-14,21-dinaphthalen-2-yl-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)phenyl]-1-phenylbenzimidazole
CID 58411952
2-[4-[10,10-dimethyl-14-[4-(1-phenylbenzimidazol-2-yl)phenyl]-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1-phenylbenzimidazole
CID 58411901
1-phenyl-2-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,10-bis(2-phenylphenyl)anthracen-2-yl]phenyl]benzimidazole
CID 20771522
2-(9,9-dimethylfluoren-4-yl)-4-[4-(1,2-diphenylbenzimidazol-5-yl)phenyl]quinazoline
CID 135298558
1-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953721

Frequently Asked Questions

What is the IUPAC name of 2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole?
The IUPAC name of 2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole (CID 59195314) is 2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole is CC1(C)c2ccccc2-c2c(-c3c4ccccc4c(-c4nc5ccccc5n4-c4ccccc4)c4ccc(-c5ccccc5)cc34)cccc21.
What is the InChIKey of 2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole?
The InChIKey is XITNYAZJHWYOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N2/c1-48(2)40-24-12-11-22-37(40)45-38(23-15-25-41(45)48)44-34-20-9-10-21-35(34)46(36-29-28-32(30-39(36)44)31-16-5-3-6-17-31)47-49-42-26-13-14-27-43(42)50(47)33-18-7-4-8-19-33/h3-30H,1-2H3.
What are the key properties of 2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole?
2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole has a molecular weight of 638.81 g/mol, XLogP of 12.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole is sourced from PubChem (CID 59195314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).