1-[4-[10-(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-18-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole

C53H32N2O — CID 118503511

IUPAC1-[4-[10-(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-18-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole
SMILESc1ccc(-c2nc3ccccc3n2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)oc4c6ccccc6c6ccccc6c54)c4ccccc34)cc2)cc1
InChIInChI=1S/C53H32N2O/c1-2-14-34(15-3-1)53-54-46-24-12-13-25-47(46)55(53)36-29-26-33(27-30-36)49-40-19-7-9-21-42(40)50(43-22-10-8-20-41(43)49)35-28-31-45-48(32-35)56-52-44-23-11-5-17-38(44)37-16-4-6-18-39(37)51(45)52/h1-32H
InChIKeyUTTWKJINRORESH-UHFFFAOYSA-N
MW712.85 g/mol
LogP14.54
Rot. Bonds4

About 1-[4-[10-(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-18-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole

1-[4-[10-(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-18-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole (PubChem CID 118503511) has the molecular formula C53H32N2O and a molecular weight of 712.85 g/mol. Its IUPAC name is 1-[4-[10-(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-18-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole.

Molecular Properties

Compound Name1-[4-[10-(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-18-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole
PubChem CID118503511
Molecular FormulaC53H32N2O
Molecular Weight712.85 g/mol
Exact Mass712.25
IUPAC Name1-[4-[10-(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-18-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole
SMILESc1ccc(-c2nc3ccccc3n2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)oc4c6ccccc6c6ccccc6c54)c4ccccc34)cc2)cc1
InChIInChI=1S/C53H32N2O/c1-2-14-34(15-3-1)53-54-46-24-12-13-25-47(46)55(53)36-29-26-33(27-30-36)49-40-19-7-9-21-42(40)50(43-22-10-8-20-41(43)49)35-28-31-45-48(32-35)56-52-44-23-11-5-17-38(44)37-16-4-6-18-39(37)51(45)52/h1-32H
InChIKeyUTTWKJINRORESH-UHFFFAOYSA-N
XLogP14.54
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[10-(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-18-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole with MolForge

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Related Compounds

1-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953815
14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123139
12-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-i]phenanthridine
CID 129122960
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 20771538
1-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-2-phenylbenzimidazole
CID 88544845
1-[9,10-diphenyl-6-(2-phenylbenzimidazol-1-yl)anthracen-2-yl]-2-phenylbenzimidazole
CID 58953790
18-[10-(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-18-yl)anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 118402724
5-[6-(2-phenylbenzimidazol-1-yl)naphthalen-2-yl]-[1]benzofuro[3,2-c]carbazole
CID 90324763
14-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123629
1-phenyl-2-[4-(12-phenyltetracen-5-yl)phenyl]benzimidazole
CID 168827474
2-phenyl-1-[4-(11-phenyltetracen-5-yl)phenyl]benzimidazole
CID 168827456
5-(1,2-diphenylbenzimidazol-5-yl)-[1]benzofuro[3,2-c]carbazole
CID 90324654

Frequently Asked Questions

What is the IUPAC name of 1-[4-[10-(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-18-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole?
The IUPAC name of 1-[4-[10-(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-18-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole (CID 118503511) is 1-[4-[10-(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-18-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole.
What is the SMILES notation for 1-[4-[10-(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-18-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole?
The canonical SMILES for 1-[4-[10-(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-18-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole is c1ccc(-c2nc3ccccc3n2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)oc4c6ccccc6c6ccccc6c54)c4ccccc34)cc2)cc1.
What is the InChIKey of 1-[4-[10-(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-18-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole?
The InChIKey is UTTWKJINRORESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2O/c1-2-14-34(15-3-1)53-54-46-24-12-13-25-47(46)55(53)36-29-26-33(27-30-36)49-40-19-7-9-21-42(40)50(43-22-10-8-20-41(43)49)35-28-31-45-48(32-35)56-52-44-23-11-5-17-38(44)37-16-4-6-18-39(37)51(45)52/h1-32H.
What are the key properties of 1-[4-[10-(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-18-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole?
1-[4-[10-(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-18-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole has a molecular weight of 712.85 g/mol, XLogP of 14.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[10-(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-18-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole is sourced from PubChem (CID 118503511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).