2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-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)phenyl]imidazo[1,2-a]pyrimidine

C55H37N3 — CID 89178306

About 2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-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)phenyl]imidazo[1,2-a]pyrimidine

2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-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)phenyl]imidazo[1,2-a]pyrimidine (PubChem CID 89178306) has the molecular formula C55H37N3 and a molecular weight of 739.92 g/mol. Its IUPAC name is 2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-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)phenyl]imidazo[1,2-a]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-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)phenyl]imidazo[1,2-a]pyrimidine
• PubChem CID: 89178306
• Molecular Formula: C55H37N3
• Molecular Weight: 739.92 g/mol
• Exact Mass: 739.30
• IUPAC Name: 2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-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)phenyl]imidazo[1,2-a]pyrimidine
• SMILES: CC1(C)c2cc(-c3ccc(-c4cn5cccnc5n4)cc3)ccc2-c2cc3c(-c4cccc5ccccc45)c4ccccc4c(-c4cccc5ccccc45)c3cc21
• InChI: InChI=1S/C55H37N3/c1-55(2)49-30-38(34-22-24-37(25-23-34)51-33-58-29-11-28-56-54(58)57-51)26-27-41(49)46-31-47-48(32-50(46)55)53(43-21-10-15-36-13-4-6-17-40(36)43)45-19-8-7-18-44(45)52(47)42-20-9-14-35-12-3-5-16-39(35)42/h3-33H,1-2H3
• InChIKey: RXNKTJIKZUZMCG-UHFFFAOYSA-N
• XLogP: 14.32
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.92
LogP ≤ 5	14.32
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-dinaphthalen-1-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)phenyl]imidazo[1,2-a]pyrimidine?

The IUPAC name of 2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-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)phenyl]imidazo[1,2-a]pyrimidine (CID 89178306) is 2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-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)phenyl]imidazo[1,2-a]pyrimidine.

What is the SMILES notation for 2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-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)phenyl]imidazo[1,2-a]pyrimidine?

The canonical SMILES for 2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-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)phenyl]imidazo[1,2-a]pyrimidine is CC1(C)c2cc(-c3ccc(-c4cn5cccnc5n4)cc3)ccc2-c2cc3c(-c4cccc5ccccc45)c4ccccc4c(-c4cccc5ccccc45)c3cc21.

What is the InChIKey of 2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-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)phenyl]imidazo[1,2-a]pyrimidine?

The InChIKey is RXNKTJIKZUZMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N3/c1-55(2)49-30-38(34-22-24-37(25-23-34)51-33-58-29-11-28-56-54(58)57-51)26-27-41(49)46-31-47-48(32-50(46)55)53(43-21-10-15-36-13-4-6-17-40(36)43)45-19-8-7-18-44(45)52(47)42-20-9-14-35-12-3-5-16-39(35)42/h3-33H,1-2H3.

What are the key properties of 2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-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)phenyl]imidazo[1,2-a]pyrimidine?

2-[4-(10,10-dimethyl-14,21-dinaphthalen-1-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)phenyl]imidazo[1,2-a]pyrimidine has a molecular weight of 739.92 g/mol, XLogP of 14.32, 4 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-dinaphthalen-1-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)phenyl]imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 89178306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).