2-[10,10-dimethyl-14,21-di(phenanthren-9-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]-3-phenyl-4,5-dihydrobenzimidazole

C64H44N2 — CID 89092282

About 2-[10,10-dimethyl-14,21-di(phenanthren-9-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]-3-phenyl-4,5-dihydrobenzimidazole

2-[10,10-dimethyl-14,21-di(phenanthren-9-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]-3-phenyl-4,5-dihydrobenzimidazole (PubChem CID 89092282) has the molecular formula C64H44N2 and a molecular weight of 841.07 g/mol. Its IUPAC name is 2-[10,10-dimethyl-14,21-di(phenanthren-9-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]-3-phenyl-4,5-dihydrobenzimidazole.

Molecular Properties

• Compound Name: 2-[10,10-dimethyl-14,21-di(phenanthren-9-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]-3-phenyl-4,5-dihydrobenzimidazole
• PubChem CID: 89092282
• Molecular Formula: C64H44N2
• Molecular Weight: 841.07 g/mol
• Exact Mass: 840.35
• IUPAC Name: 2-[10,10-dimethyl-14,21-di(phenanthren-9-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]-3-phenyl-4,5-dihydrobenzimidazole
• SMILES: CC1(C)c2cc(-c3nc4c(n3-c3ccccc3)CCC=C4)ccc2-c2cc3c(-c4cc5ccccc5c5ccccc45)c4ccccc4c(-c4cc5ccccc5c5ccccc45)c3cc21
• InChI: InChI=1S/C64H44N2/c1-64(2)57-36-41(63-65-59-30-16-17-31-60(59)66(63)42-20-4-3-5-21-42)32-33-49(57)52-37-55-56(38-58(52)64)62(54-35-40-19-7-9-23-44(40)46-25-11-13-27-48(46)54)51-29-15-14-28-50(51)61(55)53-34-39-18-6-8-22-43(39)45-24-10-12-26-47(45)53/h3-16,18-30,32-38H,17,31H2,1-2H3
• InChIKey: MVUJASBBUQEWQJ-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.07
LogP ≤ 5	17.06
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-[10,10-dimethyl-14,21-di(phenanthren-9-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]-3-phenyl-4,5-dihydrobenzimidazole?

The IUPAC name of 2-[10,10-dimethyl-14,21-di(phenanthren-9-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]-3-phenyl-4,5-dihydrobenzimidazole (CID 89092282) is 2-[10,10-dimethyl-14,21-di(phenanthren-9-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]-3-phenyl-4,5-dihydrobenzimidazole.

What is the SMILES notation for 2-[10,10-dimethyl-14,21-di(phenanthren-9-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]-3-phenyl-4,5-dihydrobenzimidazole?

The canonical SMILES for 2-[10,10-dimethyl-14,21-di(phenanthren-9-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]-3-phenyl-4,5-dihydrobenzimidazole is CC1(C)c2cc(-c3nc4c(n3-c3ccccc3)CCC=C4)ccc2-c2cc3c(-c4cc5ccccc5c5ccccc45)c4ccccc4c(-c4cc5ccccc5c5ccccc45)c3cc21.

What is the InChIKey of 2-[10,10-dimethyl-14,21-di(phenanthren-9-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]-3-phenyl-4,5-dihydrobenzimidazole?

The InChIKey is MVUJASBBUQEWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44N2/c1-64(2)57-36-41(63-65-59-30-16-17-31-60(59)66(63)42-20-4-3-5-21-42)32-33-49(57)52-37-55-56(38-58(52)64)62(54-35-40-19-7-9-23-44(40)46-25-11-13-27-48(46)54)51-29-15-14-28-50(51)61(55)53-34-39-18-6-8-22-43(39)45-24-10-12-26-47(45)53/h3-16,18-30,32-38H,17,31H2,1-2H3.

What are the key properties of 2-[10,10-dimethyl-14,21-di(phenanthren-9-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]-3-phenyl-4,5-dihydrobenzimidazole?

2-[10,10-dimethyl-14,21-di(phenanthren-9-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]-3-phenyl-4,5-dihydrobenzimidazole has a molecular weight of 841.07 g/mol, XLogP of 17.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10,10-dimethyl-14,21-di(phenanthren-9-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]-3-phenyl-4,5-dihydrobenzimidazole is sourced from PubChem (CID 89092282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).