4-dibenzofuran-3-yl-6-[4-[4-(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]-2-phenylpyrimidine

C62H36N2O — CID 167411544

About 4-dibenzofuran-3-yl-6-[4-[4-(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]-2-phenylpyrimidine

4-dibenzofuran-3-yl-6-[4-[4-(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]-2-phenylpyrimidine (PubChem CID 167411544) has the molecular formula C62H36N2O and a molecular weight of 824.98 g/mol. Its IUPAC name is 4-dibenzofuran-3-yl-6-[4-[4-(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]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-dibenzofuran-3-yl-6-[4-[4-(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]-2-phenylpyrimidine
• PubChem CID: 167411544
• Molecular Formula: C62H36N2O
• Molecular Weight: 824.98 g/mol
• Exact Mass: 824.28
• IUPAC Name: 4-dibenzofuran-3-yl-6-[4-[4-(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]-2-phenylpyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)cc4)cc3)cc(-c3ccc4c(c3)oc3ccccc34)n2)cc1
• InChI: InChI=1S/C62H36N2O/c1-2-9-44(10-3-1)62-63-54(36-55(64-62)45-31-32-49-48-14-4-5-18-56(48)65-57(49)35-45)40-25-23-38(24-26-40)37-19-21-39(22-20-37)47-33-46-30-29-43-12-7-16-51-50-15-6-11-41-27-28-42-13-8-17-52(60(42)58(41)50)53(34-47)61(46)59(43)51/h1-36H/b51-50-,53-52-
• InChIKey: CNIJRSIDIIIFSD-OYWVHTCNSA-N
• XLogP: 17.07
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.98
LogP ≤ 5	17.07
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-dibenzofuran-3-yl-6-[4-[4-(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]-2-phenylpyrimidine?

The IUPAC name of 4-dibenzofuran-3-yl-6-[4-[4-(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]-2-phenylpyrimidine (CID 167411544) is 4-dibenzofuran-3-yl-6-[4-[4-(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]-2-phenylpyrimidine.

What is the SMILES notation for 4-dibenzofuran-3-yl-6-[4-[4-(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]-2-phenylpyrimidine?

The canonical SMILES for 4-dibenzofuran-3-yl-6-[4-[4-(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]-2-phenylpyrimidine is c1ccc(-c2nc(-c3ccc(-c4ccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)cc4)cc3)cc(-c3ccc4c(c3)oc3ccccc34)n2)cc1.

What is the InChIKey of 4-dibenzofuran-3-yl-6-[4-[4-(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]-2-phenylpyrimidine?

The InChIKey is CNIJRSIDIIIFSD-OYWVHTCNSA-N. The full InChI is InChI=1S/C62H36N2O/c1-2-9-44(10-3-1)62-63-54(36-55(64-62)45-31-32-49-48-14-4-5-18-56(48)65-57(49)35-45)40-25-23-38(24-26-40)37-19-21-39(22-20-37)47-33-46-30-29-43-12-7-16-51-50-15-6-11-41-27-28-42-13-8-17-52(60(42)58(41)50)53(34-47)61(46)59(43)51/h1-36H/b51-50-,53-52-.

What are the key properties of 4-dibenzofuran-3-yl-6-[4-[4-(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]-2-phenylpyrimidine?

4-dibenzofuran-3-yl-6-[4-[4-(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]-2-phenylpyrimidine has a molecular weight of 824.98 g/mol, XLogP of 17.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzofuran-3-yl-6-[4-[4-(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]-2-phenylpyrimidine is sourced from PubChem (CID 167411544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).