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

C70H46N2 — CID 58411898

About 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

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 (PubChem CID 58411898) has the molecular formula C70H46N2 and a molecular weight of 915.15 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58411898
• Molecular Formula: C70H46N2
• Molecular Weight: 915.15 g/mol
• Exact Mass: 914.37
• IUPAC Name: 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
• SMILES: CC1(C)c2ccccc2-c2cc3c(-c4cc5ccccc5c5ccccc45)c4ccc(-c5cccc(-c6nc7ccccc7n6-c6ccccc6)c5)cc4c(-c4cc5ccccc5c5ccccc45)c3cc21
• InChI: InChI=1S/C70H46N2/c1-70(2)63-32-15-14-31-55(63)57-41-61-62(42-64(57)70)68(59-40-46-20-7-9-26-50(46)52-28-11-13-30-54(52)59)60-38-44(35-36-56(60)67(61)58-39-45-19-6-8-25-49(45)51-27-10-12-29-53(51)58)43-21-18-22-47(37-43)69-71-65-33-16-17-34-66(65)72(69)48-23-4-3-5-24-48/h3-42H,1-2H3
• InChIKey: GGNDRTXUHNKWAU-UHFFFAOYSA-N
• XLogP: 18.92
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.15
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)c2ccccc2-c2cc3c(-c4cc5ccccc5c5ccccc45)c4ccc(-c5cccc(-c6nc7ccccc7n6-c6ccccc6)c5)cc4c(-c4cc5ccccc5c5ccccc45)c3cc21.

What is the InChIKey of 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?

The InChIKey is GGNDRTXUHNKWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H46N2/c1-70(2)63-32-15-14-31-55(63)57-41-61-62(42-64(57)70)68(59-40-46-20-7-9-26-50(46)52-28-11-13-30-54(52)59)60-38-44(35-36-56(60)67(61)58-39-45-19-6-8-25-49(45)51-27-10-12-29-53(51)58)43-21-18-22-47(37-43)69-71-65-33-16-17-34-66(65)72(69)48-23-4-3-5-24-48/h3-42H,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 915.15 g/mol, XLogP of 18.92, 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-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 is sourced from PubChem (CID 58411898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).