6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(4-isocyanophenyl)naphtho[2,1-f]quinoline

C51H29N5O — CID 164766312

About 6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(4-isocyanophenyl)naphtho[2,1-f]quinoline

6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(4-isocyanophenyl)naphtho[2,1-f]quinoline (PubChem CID 164766312) has the molecular formula C51H29N5O and a molecular weight of 727.83 g/mol. Its IUPAC name is 6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(4-isocyanophenyl)naphtho[2,1-f]quinoline.

Molecular Properties

• Compound Name: 6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(4-isocyanophenyl)naphtho[2,1-f]quinoline
• PubChem CID: 164766312
• Molecular Formula: C51H29N5O
• Molecular Weight: 727.83 g/mol
• Exact Mass: 727.24
• IUPAC Name: 6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(4-isocyanophenyl)naphtho[2,1-f]quinoline
• SMILES: [C-]#[N+]c1ccc(-c2cc3c4ccccc4c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)oc6ccccc67)n5)c4)cc3c3cccnc23)cc1
• InChI: InChI=1S/C51H29N5O/c1-52-36-23-20-31(21-24-36)43-30-44-38-16-6-5-15-37(38)42(29-45(44)41-18-10-26-53-48(41)43)33-13-9-14-34(27-33)50-54-49(32-11-3-2-4-12-32)55-51(56-50)35-22-25-40-39-17-7-8-19-46(39)57-47(40)28-35/h2-30H
• InChIKey: WARMDHZDMAMKOR-UHFFFAOYSA-N
• XLogP: 13.51
• TPSA: 69.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.83
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(4-isocyanophenyl)naphtho[2,1-f]quinoline?

The IUPAC name of 6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(4-isocyanophenyl)naphtho[2,1-f]quinoline (CID 164766312) is 6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(4-isocyanophenyl)naphtho[2,1-f]quinoline.

What is the SMILES notation for 6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(4-isocyanophenyl)naphtho[2,1-f]quinoline?

The canonical SMILES for 6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(4-isocyanophenyl)naphtho[2,1-f]quinoline is [C-]#[N+]c1ccc(-c2cc3c4ccccc4c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)oc6ccccc67)n5)c4)cc3c3cccnc23)cc1.

What is the InChIKey of 6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(4-isocyanophenyl)naphtho[2,1-f]quinoline?

The InChIKey is WARMDHZDMAMKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N5O/c1-52-36-23-20-31(21-24-36)43-30-44-38-16-6-5-15-37(38)42(29-45(44)41-18-10-26-53-48(41)43)33-13-9-14-34(27-33)50-54-49(32-11-3-2-4-12-32)55-51(56-50)35-22-25-40-39-17-7-8-19-46(39)57-47(40)28-35/h2-30H.

What are the key properties of 6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(4-isocyanophenyl)naphtho[2,1-f]quinoline?

6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(4-isocyanophenyl)naphtho[2,1-f]quinoline has a molecular weight of 727.83 g/mol, XLogP of 13.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-(4-isocyanophenyl)naphtho[2,1-f]quinoline is sourced from PubChem (CID 164766312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).