4-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine

C60H36N2 — CID 167410715

About 4-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine

4-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine (PubChem CID 167410715) has the molecular formula C60H36N2 and a molecular weight of 784.96 g/mol. Its IUPAC name is 4-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine
• PubChem CID: 167410715
• Molecular Formula: C60H36N2
• Molecular Weight: 784.96 g/mol
• Exact Mass: 784.29
• IUPAC Name: 4-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)c4)cc3)cc(-c3cccc4ccccc34)n2)cc1
• InChI: InChI=1S/C60H36N2/c1-2-12-43(13-3-1)60-61-54(36-55(62-60)49-21-7-14-38-11-4-5-20-48(38)49)39-27-25-37(26-28-39)44-18-6-19-45(33-44)47-34-46-32-31-42-16-9-23-51-50-22-8-15-40-29-30-41-17-10-24-52(58(41)56(40)50)53(35-47)59(46)57(42)51/h1-36H/b51-50-,53-52-
• InChIKey: PZGQIFUPIWMYDF-OYWVHTCNSA-N
• XLogP: 16.32
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.96
LogP ≤ 5	16.32
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-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine?

The IUPAC name of 4-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine (CID 167410715) is 4-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine.

What is the SMILES notation for 4-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine?

The canonical SMILES for 4-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine is c1ccc(-c2nc(-c3ccc(-c4cccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)c4)cc3)cc(-c3cccc4ccccc34)n2)cc1.

What is the InChIKey of 4-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine?

The InChIKey is PZGQIFUPIWMYDF-OYWVHTCNSA-N. The full InChI is InChI=1S/C60H36N2/c1-2-12-43(13-3-1)60-61-54(36-55(62-60)49-21-7-14-38-11-4-5-20-48(38)49)39-27-25-37(26-28-39)44-18-6-19-45(33-44)47-34-46-32-31-42-16-9-23-51-50-22-8-15-40-29-30-41-17-10-24-52(58(41)56(40)50)53(35-47)59(46)57(42)51/h1-36H/b51-50-,53-52-.

What are the key properties of 4-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine?

4-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine has a molecular weight of 784.96 g/mol, XLogP of 16.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine is sourced from PubChem (CID 167410715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).