5-[4-[3-(9,9-dimethylfluoren-4-yl)-5-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzo[c][2,7]naphthyridine

C58H41N5 — CID 137208883

About 5-[4-[3-(9,9-dimethylfluoren-4-yl)-5-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzo[c][2,7]naphthyridine

5-[4-[3-(9,9-dimethylfluoren-4-yl)-5-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzo[c][2,7]naphthyridine (PubChem CID 137208883) has the molecular formula C58H41N5 and a molecular weight of 808.00 g/mol. Its IUPAC name is 5-[4-[3-(9,9-dimethylfluoren-4-yl)-5-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzo[c][2,7]naphthyridine.

Molecular Properties

• Compound Name: 5-[4-[3-(9,9-dimethylfluoren-4-yl)-5-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzo[c][2,7]naphthyridine
• PubChem CID: 137208883
• Molecular Formula: C58H41N5
• Molecular Weight: 808.00 g/mol
• Exact Mass: 807.34
• IUPAC Name: 5-[4-[3-(9,9-dimethylfluoren-4-yl)-5-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzo[c][2,7]naphthyridine
• SMILES: CC1(C)c2ccccc2-c2c(-c3cc(-c4ccc(-c5nc6ccccc6c6ccncc56)c5ccccc45)cc(C4N=C(c5ccccc5)N=C(c5ccccc5)N4)c3)cccc21
• InChI: InChI=1S/C58H41N5/c1-58(2)50-25-13-11-23-48(50)53-42(24-15-26-51(53)58)39-32-38(33-40(34-39)57-62-55(36-16-5-3-6-17-36)61-56(63-57)37-18-7-4-8-19-37)41-28-29-47(44-21-10-9-20-43(41)44)54-49-35-59-31-30-45(49)46-22-12-14-27-52(46)60-54/h3-35,57H,1-2H3,(H,61,62,63)
• InChIKey: QFIHNSOPYLHFJH-UHFFFAOYSA-N
• XLogP: 13.74
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.00
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(9,9-dimethylfluoren-4-yl)-5-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzo[c][2,7]naphthyridine?

The IUPAC name of 5-[4-[3-(9,9-dimethylfluoren-4-yl)-5-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzo[c][2,7]naphthyridine (CID 137208883) is 5-[4-[3-(9,9-dimethylfluoren-4-yl)-5-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzo[c][2,7]naphthyridine.

What is the SMILES notation for 5-[4-[3-(9,9-dimethylfluoren-4-yl)-5-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzo[c][2,7]naphthyridine?

The canonical SMILES for 5-[4-[3-(9,9-dimethylfluoren-4-yl)-5-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzo[c][2,7]naphthyridine is CC1(C)c2ccccc2-c2c(-c3cc(-c4ccc(-c5nc6ccccc6c6ccncc56)c5ccccc45)cc(C4N=C(c5ccccc5)N=C(c5ccccc5)N4)c3)cccc21.

What is the InChIKey of 5-[4-[3-(9,9-dimethylfluoren-4-yl)-5-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzo[c][2,7]naphthyridine?

The InChIKey is QFIHNSOPYLHFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41N5/c1-58(2)50-25-13-11-23-48(50)53-42(24-15-26-51(53)58)39-32-38(33-40(34-39)57-62-55(36-16-5-3-6-17-36)61-56(63-57)37-18-7-4-8-19-37)41-28-29-47(44-21-10-9-20-43(41)44)54-49-35-59-31-30-45(49)46-22-12-14-27-52(46)60-54/h3-35,57H,1-2H3,(H,61,62,63).

What are the key properties of 5-[4-[3-(9,9-dimethylfluoren-4-yl)-5-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzo[c][2,7]naphthyridine?

5-[4-[3-(9,9-dimethylfluoren-4-yl)-5-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzo[c][2,7]naphthyridine has a molecular weight of 808.00 g/mol, XLogP of 13.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-(9,9-dimethylfluoren-4-yl)-5-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]benzo[c][2,7]naphthyridine is sourced from PubChem (CID 137208883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).