4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine

C44H31N3 — CID 153288246

About 4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine

4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine (PubChem CID 153288246) has the molecular formula C44H31N3 and a molecular weight of 601.75 g/mol. Its IUPAC name is 4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
• PubChem CID: 153288246
• Molecular Formula: C44H31N3
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.25
• IUPAC Name: 4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
• SMILES: CC1(C)c2ccccc2-c2cc3c(ccc4cc(-c5cc(-c6cccc(-c7ccccn7)c6)nc(-c6ccccc6)n5)ccc43)cc21
• InChI: InChI=1S/C44H31N3/c1-44(2)38-16-7-6-15-35(38)37-26-36-30(25-39(37)44)19-18-29-23-33(20-21-34(29)36)42-27-41(46-43(47-42)28-11-4-3-5-12-28)32-14-10-13-31(24-32)40-17-8-9-22-45-40/h3-27H,1-2H3
• InChIKey: LWBNYBCFSBSSSO-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine?

The IUPAC name of 4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine (CID 153288246) is 4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine.

What is the SMILES notation for 4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine?

The canonical SMILES for 4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine is CC1(C)c2ccccc2-c2cc3c(ccc4cc(-c5cc(-c6cccc(-c7ccccn7)c6)nc(-c6ccccc6)n5)ccc43)cc21.

What is the InChIKey of 4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine?

The InChIKey is LWBNYBCFSBSSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3/c1-44(2)38-16-7-6-15-35(38)37-26-36-30(25-39(37)44)19-18-29-23-33(20-21-34(29)36)42-27-41(46-43(47-42)28-11-4-3-5-12-28)32-14-10-13-31(24-32)40-17-8-9-22-45-40/h3-27H,1-2H3.

What are the key properties of 4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine?

4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine has a molecular weight of 601.75 g/mol, XLogP of 11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 153288246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).