9,9-dimethyl-7-[3-(1,10-phenanthrolin-4-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile

C55H36N6 — CID 171422020

About 9,9-dimethyl-7-[3-(1,10-phenanthrolin-4-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile

9,9-dimethyl-7-[3-(1,10-phenanthrolin-4-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile (PubChem CID 171422020) has the molecular formula C55H36N6 and a molecular weight of 780.94 g/mol. Its IUPAC name is 9,9-dimethyl-7-[3-(1,10-phenanthrolin-4-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile.

Molecular Properties

• Compound Name: 9,9-dimethyl-7-[3-(1,10-phenanthrolin-4-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile
• PubChem CID: 171422020
• Molecular Formula: C55H36N6
• Molecular Weight: 780.94 g/mol
• Exact Mass: 780.30
• IUPAC Name: 9,9-dimethyl-7-[3-(1,10-phenanthrolin-4-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile
• SMILES: CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc(-c4ccnc5c4ccc4cccnc45)c3)cc21
• InChI: InChI=1S/C55H36N6/c1-55(2)48-28-34(33-56)15-22-45(48)46-23-21-40(32-49(46)55)41-29-42(44-25-27-58-51-47(44)24-20-37-14-9-26-57-50(37)51)31-43(30-41)54-60-52(38-12-7-4-8-13-38)59-53(61-54)39-18-16-36(17-19-39)35-10-5-3-6-11-35/h3-32H,1-2H3
• InChIKey: VTWFBGLCBSLTRU-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 88.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.94
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-7-[3-(1,10-phenanthrolin-4-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile?

The IUPAC name of 9,9-dimethyl-7-[3-(1,10-phenanthrolin-4-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile (CID 171422020) is 9,9-dimethyl-7-[3-(1,10-phenanthrolin-4-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile.

What is the SMILES notation for 9,9-dimethyl-7-[3-(1,10-phenanthrolin-4-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile?

The canonical SMILES for 9,9-dimethyl-7-[3-(1,10-phenanthrolin-4-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc(-c4ccnc5c4ccc4cccnc45)c3)cc21.

What is the InChIKey of 9,9-dimethyl-7-[3-(1,10-phenanthrolin-4-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile?

The InChIKey is VTWFBGLCBSLTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N6/c1-55(2)48-28-34(33-56)15-22-45(48)46-23-21-40(32-49(46)55)41-29-42(44-25-27-58-51-47(44)24-20-37-14-9-26-57-50(37)51)31-43(30-41)54-60-52(38-12-7-4-8-13-38)59-53(61-54)39-18-16-36(17-19-39)35-10-5-3-6-11-35/h3-32H,1-2H3.

What are the key properties of 9,9-dimethyl-7-[3-(1,10-phenanthrolin-4-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile?

9,9-dimethyl-7-[3-(1,10-phenanthrolin-4-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile has a molecular weight of 780.94 g/mol, XLogP of 13.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-7-[3-(1,10-phenanthrolin-4-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile is sourced from PubChem (CID 171422020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).