12-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-(4-isocyanonaphthalen-1-yl)naphtho[2,1-f]quinoline

C58H37N5 — CID 164766190

About 12-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-(4-isocyanonaphthalen-1-yl)naphtho[2,1-f]quinoline

12-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-(4-isocyanonaphthalen-1-yl)naphtho[2,1-f]quinoline (PubChem CID 164766190) has the molecular formula C58H37N5 and a molecular weight of 803.97 g/mol. Its IUPAC name is 12-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-(4-isocyanonaphthalen-1-yl)naphtho[2,1-f]quinoline.

Molecular Properties

• Compound Name: 12-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-(4-isocyanonaphthalen-1-yl)naphtho[2,1-f]quinoline
• PubChem CID: 164766190
• Molecular Formula: C58H37N5
• Molecular Weight: 803.97 g/mol
• Exact Mass: 803.30
• IUPAC Name: 12-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-(4-isocyanonaphthalen-1-yl)naphtho[2,1-f]quinoline
• SMILES: [C-]#[N+]c1ccc(-c2cc3c4cccnc4c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)n5)c4)cc3c3ccccc23)c2ccccc12
• InChI: InChI=1S/C58H37N5/c1-58(2)51-25-12-11-22-43(51)44-27-26-38(32-52(44)58)57-62-55(35-15-5-4-6-16-35)61-56(63-57)37-18-13-17-36(31-37)47-33-49-41-21-8-7-20-40(41)48(34-50(49)46-24-14-30-60-54(46)47)42-28-29-53(59-3)45-23-10-9-19-39(42)45/h4-34H,1-2H3
• InChIKey: JJGABAGIIFQWQX-UHFFFAOYSA-N
• XLogP: 15.07
• TPSA: 55.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.97
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 12-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-(4-isocyanonaphthalen-1-yl)naphtho[2,1-f]quinoline?

The IUPAC name of 12-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-(4-isocyanonaphthalen-1-yl)naphtho[2,1-f]quinoline (CID 164766190) is 12-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-(4-isocyanonaphthalen-1-yl)naphtho[2,1-f]quinoline.

What is the SMILES notation for 12-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-(4-isocyanonaphthalen-1-yl)naphtho[2,1-f]quinoline?

The canonical SMILES for 12-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-(4-isocyanonaphthalen-1-yl)naphtho[2,1-f]quinoline is [C-]#[N+]c1ccc(-c2cc3c4cccnc4c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)n5)c4)cc3c3ccccc23)c2ccccc12.

What is the InChIKey of 12-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-(4-isocyanonaphthalen-1-yl)naphtho[2,1-f]quinoline?

The InChIKey is JJGABAGIIFQWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N5/c1-58(2)51-25-12-11-22-43(51)44-27-26-38(32-52(44)58)57-62-55(35-15-5-4-6-16-35)61-56(63-57)37-18-13-17-36(31-37)47-33-49-41-21-8-7-20-40(41)48(34-50(49)46-24-14-30-60-54(46)47)42-28-29-53(59-3)45-23-10-9-19-39(42)45/h4-34H,1-2H3.

What are the key properties of 12-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-(4-isocyanonaphthalen-1-yl)naphtho[2,1-f]quinoline?

12-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-(4-isocyanonaphthalen-1-yl)naphtho[2,1-f]quinoline has a molecular weight of 803.97 g/mol, XLogP of 15.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-(4-isocyanonaphthalen-1-yl)naphtho[2,1-f]quinoline is sourced from PubChem (CID 164766190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).