2-[6-[9-(4-hexylphenyl)-7,9-dimethylfluoren-2-yl]-3-pyridinyl]-4,6-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazine

C63H74N4 — CID 140941428

About 2-[6-[9-(4-hexylphenyl)-7,9-dimethylfluoren-2-yl]-3-pyridinyl]-4,6-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazine

2-[6-[9-(4-hexylphenyl)-7,9-dimethylfluoren-2-yl]-3-pyridinyl]-4,6-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazine (PubChem CID 140941428) has the molecular formula C63H74N4 and a molecular weight of 887.31 g/mol. Its IUPAC name is 2-[6-[9-(4-hexylphenyl)-7,9-dimethylfluoren-2-yl]-3-pyridinyl]-4,6-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[6-[9-(4-hexylphenyl)-7,9-dimethylfluoren-2-yl]-3-pyridinyl]-4,6-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazine
• PubChem CID: 140941428
• Molecular Formula: C63H74N4
• Molecular Weight: 887.31 g/mol
• Exact Mass: 886.59
• IUPAC Name: 2-[6-[9-(4-hexylphenyl)-7,9-dimethylfluoren-2-yl]-3-pyridinyl]-4,6-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazine
• SMILES: CCCCCCc1ccc(C2(C)c3cc(C)ccc3-c3ccc(-c4ccc(-c5nc(-c6ccc(C(C)(C)CC(C)(C)C)cc6)nc(-c6ccc(C(C)(C)CC(C)(C)C)cc6)n5)cn4)cc32)cc1
• InChI: InChI=1S/C63H74N4/c1-14-15-16-17-18-43-20-28-50(29-21-43)63(13)53-37-42(2)19-34-51(53)52-35-26-46(38-54(52)63)55-36-27-47(39-64-55)58-66-56(44-22-30-48(31-23-44)61(9,10)40-59(3,4)5)65-57(67-58)45-24-32-49(33-25-45)62(11,12)41-60(6,7)8/h19-39H,14-18,40-41H2,1-13H3
• InChIKey: VFWSHLKKUMBVEA-UHFFFAOYSA-N
• XLogP: 17.13
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.31
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[9-(4-hexylphenyl)-7,9-dimethylfluoren-2-yl]-3-pyridinyl]-4,6-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-[6-[9-(4-hexylphenyl)-7,9-dimethylfluoren-2-yl]-3-pyridinyl]-4,6-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazine (CID 140941428) is 2-[6-[9-(4-hexylphenyl)-7,9-dimethylfluoren-2-yl]-3-pyridinyl]-4,6-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-[6-[9-(4-hexylphenyl)-7,9-dimethylfluoren-2-yl]-3-pyridinyl]-4,6-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-[6-[9-(4-hexylphenyl)-7,9-dimethylfluoren-2-yl]-3-pyridinyl]-4,6-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazine is CCCCCCc1ccc(C2(C)c3cc(C)ccc3-c3ccc(-c4ccc(-c5nc(-c6ccc(C(C)(C)CC(C)(C)C)cc6)nc(-c6ccc(C(C)(C)CC(C)(C)C)cc6)n5)cn4)cc32)cc1.

What is the InChIKey of 2-[6-[9-(4-hexylphenyl)-7,9-dimethylfluoren-2-yl]-3-pyridinyl]-4,6-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazine?

The InChIKey is VFWSHLKKUMBVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H74N4/c1-14-15-16-17-18-43-20-28-50(29-21-43)63(13)53-37-42(2)19-34-51(53)52-35-26-46(38-54(52)63)55-36-27-47(39-64-55)58-66-56(44-22-30-48(31-23-44)61(9,10)40-59(3,4)5)65-57(67-58)45-24-32-49(33-25-45)62(11,12)41-60(6,7)8/h19-39H,14-18,40-41H2,1-13H3.

What are the key properties of 2-[6-[9-(4-hexylphenyl)-7,9-dimethylfluoren-2-yl]-3-pyridinyl]-4,6-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazine?

2-[6-[9-(4-hexylphenyl)-7,9-dimethylfluoren-2-yl]-3-pyridinyl]-4,6-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazine has a molecular weight of 887.31 g/mol, XLogP of 17.13, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[9-(4-hexylphenyl)-7,9-dimethylfluoren-2-yl]-3-pyridinyl]-4,6-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 140941428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).