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

C62H42N2 — CID 58411952

About 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

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 (PubChem CID 58411952) has the molecular formula C62H42N2 and a molecular weight of 815.03 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58411952
• Molecular Formula: C62H42N2
• Molecular Weight: 815.03 g/mol
• Exact Mass: 814.33
• IUPAC Name: 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
• SMILES: CC1(C)c2ccccc2-c2cc3c(-c4ccc5ccccc5c4)c4ccc(-c5cccc(-c6nc7ccccc7n6-c6ccccc6)c5)cc4c(-c4ccc5ccccc5c4)c3cc21
• InChI: InChI=1S/C62H42N2/c1-62(2)55-24-11-10-23-49(55)51-37-53-54(38-56(51)62)60(46-30-28-40-16-7-9-18-42(40)34-46)52-36-44(31-32-50(52)59(53)45-29-27-39-15-6-8-17-41(39)33-45)43-19-14-20-47(35-43)61-63-57-25-12-13-26-58(57)64(61)48-21-4-3-5-22-48/h3-38H,1-2H3
• InChIKey: NUGMOXVARMRJRI-UHFFFAOYSA-N
• XLogP: 16.61
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.03
LogP ≤ 5	16.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)c2ccccc2-c2cc3c(-c4ccc5ccccc5c4)c4ccc(-c5cccc(-c6nc7ccccc7n6-c6ccccc6)c5)cc4c(-c4ccc5ccccc5c4)c3cc21.

What is the InChIKey of 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?

The InChIKey is NUGMOXVARMRJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N2/c1-62(2)55-24-11-10-23-49(55)51-37-53-54(38-56(51)62)60(46-30-28-40-16-7-9-18-42(40)34-46)52-36-44(31-32-50(52)59(53)45-29-27-39-15-6-8-17-41(39)33-45)43-19-14-20-47(35-43)61-63-57-25-12-13-26-58(57)64(61)48-21-4-3-5-22-48/h3-38H,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 815.03 g/mol, XLogP of 16.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 58411952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).