4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine

C51H36N2 — CID 153288163

About 4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine

4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine (PubChem CID 153288163) has the molecular formula C51H36N2 and a molecular weight of 676.86 g/mol. Its IUPAC name is 4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine
• PubChem CID: 153288163
• Molecular Formula: C51H36N2
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.29
• IUPAC Name: 4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2cc3ccc4c(-c5cc(-c6ccccc6)nc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)n5)cccc4c3cc21
• InChI: InChI=1S/C51H36N2/c1-51(2)46-24-13-12-21-42(46)45-30-36-25-26-41-40(44(36)31-47(45)51)22-14-23-43(41)49-32-48(35-19-10-5-11-20-35)52-50(53-49)39-28-37(33-15-6-3-7-16-33)27-38(29-39)34-17-8-4-9-18-34/h3-32H,1-2H3
• InChIKey: RSYOVZBFXKNYKV-UHFFFAOYSA-N
• XLogP: 13.42
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine?

The IUPAC name of 4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine (CID 153288163) is 4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine.

What is the SMILES notation for 4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine?

The canonical SMILES for 4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine is CC1(C)c2ccccc2-c2cc3ccc4c(-c5cc(-c6ccccc6)nc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)n5)cccc4c3cc21.

What is the InChIKey of 4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine?

The InChIKey is RSYOVZBFXKNYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N2/c1-51(2)46-24-13-12-21-42(46)45-30-36-25-26-41-40(44(36)31-47(45)51)22-14-23-43(41)49-32-48(35-19-10-5-11-20-35)52-50(53-49)39-28-37(33-15-6-3-7-16-33)27-38(29-39)34-17-8-4-9-18-34/h3-32H,1-2H3.

What are the key properties of 4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine?

4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine has a molecular weight of 676.86 g/mol, XLogP of 13.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine is sourced from PubChem (CID 153288163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).