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]-3-phenylimidazo[1,2-a]pyrimidine

C65H45N3 — CID 89178326

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]-3-phenylimidazo[1,2-a]pyrimidine

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]-3-phenylimidazo[1,2-a]pyrimidine (PubChem CID 89178326) has the molecular formula C65H45N3 and a molecular weight of 868.10 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]-3-phenylimidazo[1,2-a]pyrimidine.

Molecular Properties

• Compound Name: 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]-3-phenylimidazo[1,2-a]pyrimidine
• PubChem CID: 89178326
• Molecular Formula: C65H45N3
• Molecular Weight: 868.10 g/mol
• Exact Mass: 867.36
• IUPAC Name: 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]-3-phenylimidazo[1,2-a]pyrimidine
• SMILES: CC1(C)c2cc(-c3ccc(-c4nc5ncccn5c4-c4ccccc4)cc3)ccc2-c2cc3c(-c4ccc(-c5ccccc5)cc4)c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c3cc21
• InChI: InChI=1S/C65H45N3/c1-65(2)58-39-51(46-27-33-49(34-28-46)62-63(50-19-10-5-11-20-50)68-38-14-37-66-64(68)67-62)35-36-52(58)55-40-56-57(41-59(55)65)61(48-31-25-45(26-32-48)43-17-8-4-9-18-43)54-22-13-12-21-53(54)60(56)47-29-23-44(24-30-47)42-15-6-3-7-16-42/h3-41H,1-2H3
• InChIKey: RXOWKNVYQLLTEB-UHFFFAOYSA-N
• XLogP: 17.01
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.10
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[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]-3-phenylimidazo[1,2-a]pyrimidine?

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]-3-phenylimidazo[1,2-a]pyrimidine (CID 89178326) 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]-3-phenylimidazo[1,2-a]pyrimidine.

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]-3-phenylimidazo[1,2-a]pyrimidine?

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]-3-phenylimidazo[1,2-a]pyrimidine is CC1(C)c2cc(-c3ccc(-c4nc5ncccn5c4-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]-3-phenylimidazo[1,2-a]pyrimidine?

The InChIKey is RXOWKNVYQLLTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H45N3/c1-65(2)58-39-51(46-27-33-49(34-28-46)62-63(50-19-10-5-11-20-50)68-38-14-37-66-64(68)67-62)35-36-52(58)55-40-56-57(41-59(55)65)61(48-31-25-45(26-32-48)43-17-8-4-9-18-43)54-22-13-12-21-53(54)60(56)47-29-23-44(24-30-47)42-15-6-3-7-16-42/h3-41H,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]-3-phenylimidazo[1,2-a]pyrimidine?

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]-3-phenylimidazo[1,2-a]pyrimidine has a molecular weight of 868.10 g/mol, XLogP of 17.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 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]-3-phenylimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 89178326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).