4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyrimidin-5-ylphenyl)pyrimidine

C97H61N7 — CID 157265445

About 4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyrimidin-5-ylphenyl)pyrimidine

4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyrimidin-5-ylphenyl)pyrimidine (PubChem CID 157265445) has the molecular formula C97H61N7 and a molecular weight of 1324.60 g/mol. Its IUPAC name is 4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyrimidin-5-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyrimidin-5-ylphenyl)pyrimidine
• PubChem CID: 157265445
• Molecular Formula: C97H61N7
• Molecular Weight: 1324.60 g/mol
• Exact Mass: 1323.50
• IUPAC Name: 4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyrimidin-5-ylphenyl)pyrimidine
• SMILES: c1ccc(-c2cc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)nc(-c3ccc(-c4cncnc4)cc3)n2)cc1
• InChI: InChI=1S/C49H31N3.C48H30N4/c1-2-11-34(12-3-1)46-30-47(52-49(51-46)36-26-20-32(21-27-36)37-13-10-28-50-31-37)35-24-22-33(23-25-35)44-29-45-40-16-5-4-14-38(40)39-15-6-8-18-42(39)48(45)43-19-9-7-17-41(43)44;1-2-10-33(11-3-1)45-27-46(52-48(51-45)35-24-18-31(19-25-35)36-28-49-30-50-29-36)34-22-20-32(21-23-34)43-26-44-39-14-5-4-12-37(39)38-13-6-8-16-41(38)47(44)42-17-9-7-15-40(42)43/h1-31H;1-30H
• InChIKey: AXYBCKYJNHKFAA-UHFFFAOYSA-N
• XLogP: 25.03
• TPSA: 90.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1324.60
LogP ≤ 5	25.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyrimidin-5-ylphenyl)pyrimidine?

The IUPAC name of 4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyrimidin-5-ylphenyl)pyrimidine (CID 157265445) is 4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyrimidin-5-ylphenyl)pyrimidine.

What is the SMILES notation for 4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyrimidin-5-ylphenyl)pyrimidine?

The canonical SMILES for 4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyrimidin-5-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)nc(-c3ccc(-c4cncnc4)cc3)n2)cc1.

What is the InChIKey of 4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyrimidin-5-ylphenyl)pyrimidine?

The InChIKey is AXYBCKYJNHKFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3.C48H30N4/c1-2-11-34(12-3-1)46-30-47(52-49(51-46)36-26-20-32(21-27-36)37-13-10-28-50-31-37)35-24-22-33(23-25-35)44-29-45-40-16-5-4-14-38(40)39-15-6-8-18-42(39)48(45)43-19-9-7-17-41(43)44;1-2-10-33(11-3-1)45-27-46(52-48(51-45)35-24-18-31(19-25-35)36-28-49-30-50-29-36)34-22-20-32(21-23-34)43-26-44-39-14-5-4-12-37(39)38-13-6-8-16-41(38)47(44)42-17-9-7-15-40(42)43/h1-31H;1-30H.

What are the key properties of 4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyrimidin-5-ylphenyl)pyrimidine?

4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyrimidin-5-ylphenyl)pyrimidine has a molecular weight of 1324.60 g/mol, XLogP of 25.03, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine;4-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-2-(4-pyrimidin-5-ylphenyl)pyrimidine is sourced from PubChem (CID 157265445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).