2-[4-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1-phenylbenzimidazole

C66H46N2 — CID 58411779

IUPAC2-[4-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1-phenylbenzimidazole
SMILESCC1(C)c2cc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)ccc2-c2cc3c(-c4ccc(-c5ccccc5)cc4)c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c3cc21
InChIInChI=1S/C66H46N2/c1-66(2)59-40-51(47-30-36-50(37-31-47)65-67-61-24-14-15-25-62(61)68(65)52-20-10-5-11-21-52)38-39-53(59)56-41-57-58(42-60(56)66)64(49-34-28-46(29-35-49)44-18-8-4-9-19-44)55-23-13-12-22-54(55)63(57)48-32-26-45(27-33-48)43-16-6-3-7-17-43/h3-42H,1-2H3
InChIKeyFEKLRRNNPUKYKD-UHFFFAOYSA-N
MW867.11 g/mol
LogP17.64
Rot. Bonds7

About 2-[4-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1-phenylbenzimidazole

2-[4-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1-phenylbenzimidazole (PubChem CID 58411779) has the molecular formula C66H46N2 and a molecular weight of 867.11 g/mol. Its IUPAC name is 2-[4-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[4-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1-phenylbenzimidazole
PubChem CID58411779
Molecular FormulaC66H46N2
Molecular Weight867.11 g/mol
Exact Mass866.37
IUPAC Name2-[4-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1-phenylbenzimidazole
SMILESCC1(C)c2cc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)ccc2-c2cc3c(-c4ccc(-c5ccccc5)cc4)c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c3cc21
InChIInChI=1S/C66H46N2/c1-66(2)59-40-51(47-30-36-50(37-31-47)65-67-61-24-14-15-25-62(61)68(65)52-20-10-5-11-21-52)38-39-53(59)56-41-57-58(42-60(56)66)64(49-34-28-46(29-35-49)44-18-8-4-9-19-44)55-23-13-12-22-54(55)63(57)48-32-26-45(27-33-48)43-16-6-3-7-17-43/h3-42H,1-2H3
InChIKeyFEKLRRNNPUKYKD-UHFFFAOYSA-N
XLogP17.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.11
LogP ≤ 517.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1-phenylbenzimidazole with MolForge

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Related Compounds

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
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
2-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-1-phenylbenzimidazole
CID 58411752
2-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]-1-phenylbenzimidazole
CID 143828986
2-(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-1-phenylbenzimidazole
CID 58412005
2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1-phenylbenzimidazole
CID 118472824
5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole
CID 129192558
1-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylbenzimidazole
CID 143828968
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 20771538
1-[4-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]-2-phenylbenzimidazole
CID 143828941
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-[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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[4-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1-phenylbenzimidazole (CID 58411779) is 2-[4-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[4-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[4-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1-phenylbenzimidazole is CC1(C)c2cc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)ccc2-c2cc3c(-c4ccc(-c5ccccc5)cc4)c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c3cc21.
What is the InChIKey of 2-[4-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1-phenylbenzimidazole?
The InChIKey is FEKLRRNNPUKYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46N2/c1-66(2)59-40-51(47-30-36-50(37-31-47)65-67-61-24-14-15-25-62(61)68(65)52-20-10-5-11-21-52)38-39-53(59)56-41-57-58(42-60(56)66)64(49-34-28-46(29-35-49)44-18-8-4-9-19-44)55-23-13-12-22-54(55)63(57)48-32-26-45(27-33-48)43-16-6-3-7-17-43/h3-42H,1-2H3.
What are the key properties of 2-[4-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1-phenylbenzimidazole?
2-[4-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1-phenylbenzimidazole has a molecular weight of 867.11 g/mol, XLogP of 17.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 58411779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).