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

C72H54N2 — CID 58411797

About 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

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 (PubChem CID 58411797) has the molecular formula C72H54N2 and a molecular weight of 947.24 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58411797
• Molecular Formula: C72H54N2
• Molecular Weight: 947.24 g/mol
• Exact Mass: 946.43
• IUPAC Name: 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
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3c4ccc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)cc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(cc34)-c3ccccc3C5(C)C)cc21
• InChI: InChI=1S/C72H54N2/c1-70(2)59-23-13-10-20-49(59)52-35-33-46(39-62(52)70)67-54-37-32-45(43-28-30-44(31-29-43)69-73-65-26-16-17-27-66(65)74(69)48-18-8-7-9-19-48)38-56(54)68(47-34-36-53-50-21-11-14-24-60(50)71(3,4)63(53)40-47)58-42-64-55(41-57(58)67)51-22-12-15-25-61(51)72(64,5)6/h7-42H,1-6H3
• InChIKey: HBPQAWFZWROOAH-UHFFFAOYSA-N
• XLogP: 18.92
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.24
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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)c2ccccc2-c2ccc(-c3c4ccc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)cc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(cc34)-c3ccccc3C5(C)C)cc21.

What is the InChIKey of 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?

The InChIKey is HBPQAWFZWROOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H54N2/c1-70(2)59-23-13-10-20-49(59)52-35-33-46(39-62(52)70)67-54-37-32-45(43-28-30-44(31-29-43)69-73-65-26-16-17-27-66(65)74(69)48-18-8-7-9-19-48)38-56(54)68(47-34-36-53-50-21-11-14-24-60(50)71(3,4)63(53)40-47)58-42-64-55(41-57(58)67)51-22-12-15-25-61(51)72(64,5)6/h7-42H,1-6H3.

What are the key properties of 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?

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 has a molecular weight of 947.24 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-[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 is sourced from PubChem (CID 58411797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).