2-[1-(9,9-dimethylfluoren-2-yl)-6-[7-[4-[1-(9,9-dimethylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazin-2-yl]phenanthren-3-yl]naphthalen-2-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine

C112H72N6 — CID 167178247

About 2-[1-(9,9-dimethylfluoren-2-yl)-6-[7-[4-[1-(9,9-dimethylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazin-2-yl]phenanthren-3-yl]naphthalen-2-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine

2-[1-(9,9-dimethylfluoren-2-yl)-6-[7-[4-[1-(9,9-dimethylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazin-2-yl]phenanthren-3-yl]naphthalen-2-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine (PubChem CID 167178247) has the molecular formula C112H72N6 and a molecular weight of 1501.85 g/mol. Its IUPAC name is 2-[1-(9,9-dimethylfluoren-2-yl)-6-[7-[4-[1-(9,9-dimethylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazin-2-yl]phenanthren-3-yl]naphthalen-2-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[1-(9,9-dimethylfluoren-2-yl)-6-[7-[4-[1-(9,9-dimethylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazin-2-yl]phenanthren-3-yl]naphthalen-2-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine
• PubChem CID: 167178247
• Molecular Formula: C112H72N6
• Molecular Weight: 1501.85 g/mol
• Exact Mass: 1500.58
• IUPAC Name: 2-[1-(9,9-dimethylfluoren-2-yl)-6-[7-[4-[1-(9,9-dimethylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazin-2-yl]phenanthren-3-yl]naphthalen-2-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3c(-c4nc(-c5ccc6c(ccc7ccccc76)c5)nc(-c5ccc6c(ccc7ccccc76)c5)n4)ccc4cc(-c5ccc6ccc7cc(-c8nc(-c9ccc%10c(ccc%11ccccc%11%10)c9)nc(-c9ccc%10ccccc%10c9-c9cccc%10c9-c9ccccc9C%10(C)C)n8)ccc7c6c5)ccc34)cc21
• InChI: InChI=1S/C112H72N6/c1-111(2)99-30-16-14-27-93(99)104-94(28-17-31-100(104)111)103-89-25-12-8-21-68(89)42-56-96(103)110-117-107(80-48-52-87-74(61-80)40-35-67-20-7-11-24-84(67)87)114-108(118-110)81-49-53-88-75(62-81)41-36-69-32-37-71(63-97(69)88)70-43-54-90-76(58-70)44-57-95(102(90)77-45-55-92-91-26-13-15-29-98(91)112(3,4)101(92)64-77)109-115-105(78-46-50-85-72(59-78)38-33-65-18-5-9-22-82(65)85)113-106(116-109)79-47-51-86-73(60-79)39-34-66-19-6-10-23-83(66)86/h5-64H,1-4H3
• InChIKey: PLKHUESLUPSRRL-UHFFFAOYSA-N
• XLogP: 29.20
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1501.85
LogP ≤ 5	29.20
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 2-[1-(9,9-dimethylfluoren-2-yl)-6-[7-[4-[1-(9,9-dimethylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazin-2-yl]phenanthren-3-yl]naphthalen-2-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine?

The IUPAC name of 2-[1-(9,9-dimethylfluoren-2-yl)-6-[7-[4-[1-(9,9-dimethylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazin-2-yl]phenanthren-3-yl]naphthalen-2-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine (CID 167178247) is 2-[1-(9,9-dimethylfluoren-2-yl)-6-[7-[4-[1-(9,9-dimethylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazin-2-yl]phenanthren-3-yl]naphthalen-2-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine.

What is the SMILES notation for 2-[1-(9,9-dimethylfluoren-2-yl)-6-[7-[4-[1-(9,9-dimethylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazin-2-yl]phenanthren-3-yl]naphthalen-2-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine?

The canonical SMILES for 2-[1-(9,9-dimethylfluoren-2-yl)-6-[7-[4-[1-(9,9-dimethylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazin-2-yl]phenanthren-3-yl]naphthalen-2-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3c(-c4nc(-c5ccc6c(ccc7ccccc76)c5)nc(-c5ccc6c(ccc7ccccc76)c5)n4)ccc4cc(-c5ccc6ccc7cc(-c8nc(-c9ccc%10c(ccc%11ccccc%11%10)c9)nc(-c9ccc%10ccccc%10c9-c9cccc%10c9-c9ccccc9C%10(C)C)n8)ccc7c6c5)ccc34)cc21.

What is the InChIKey of 2-[1-(9,9-dimethylfluoren-2-yl)-6-[7-[4-[1-(9,9-dimethylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazin-2-yl]phenanthren-3-yl]naphthalen-2-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine?

The InChIKey is PLKHUESLUPSRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H72N6/c1-111(2)99-30-16-14-27-93(99)104-94(28-17-31-100(104)111)103-89-25-12-8-21-68(89)42-56-96(103)110-117-107(80-48-52-87-74(61-80)40-35-67-20-7-11-24-84(67)87)114-108(118-110)81-49-53-88-75(62-81)41-36-69-32-37-71(63-97(69)88)70-43-54-90-76(58-70)44-57-95(102(90)77-45-55-92-91-26-13-15-29-98(91)112(3,4)101(92)64-77)109-115-105(78-46-50-85-72(59-78)38-33-65-18-5-9-22-82(65)85)113-106(116-109)79-47-51-86-73(60-79)39-34-66-19-6-10-23-83(66)86/h5-64H,1-4H3.

What are the key properties of 2-[1-(9,9-dimethylfluoren-2-yl)-6-[7-[4-[1-(9,9-dimethylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazin-2-yl]phenanthren-3-yl]naphthalen-2-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine?

2-[1-(9,9-dimethylfluoren-2-yl)-6-[7-[4-[1-(9,9-dimethylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazin-2-yl]phenanthren-3-yl]naphthalen-2-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine has a molecular weight of 1501.85 g/mol, XLogP of 29.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(9,9-dimethylfluoren-2-yl)-6-[7-[4-[1-(9,9-dimethylfluoren-4-yl)naphthalen-2-yl]-6-phenanthren-2-yl-1,3,5-triazin-2-yl]phenanthren-3-yl]naphthalen-2-yl]-4,6-di(phenanthren-2-yl)-1,3,5-triazine is sourced from PubChem (CID 167178247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).