2-(7,7-dimethylbenzo[c]fluoren-10-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-3-yl)-1,3,5-triazine

C63H45N3 — CID 118088200

About 2-(7,7-dimethylbenzo[c]fluoren-10-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-3-yl)-1,3,5-triazine

2-(7,7-dimethylbenzo[c]fluoren-10-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-3-yl)-1,3,5-triazine (PubChem CID 118088200) has the molecular formula C63H45N3 and a molecular weight of 844.07 g/mol. Its IUPAC name is 2-(7,7-dimethylbenzo[c]fluoren-10-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-3-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(7,7-dimethylbenzo[c]fluoren-10-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-3-yl)-1,3,5-triazine
• PubChem CID: 118088200
• Molecular Formula: C63H45N3
• Molecular Weight: 844.07 g/mol
• Exact Mass: 843.36
• IUPAC Name: 2-(7,7-dimethylbenzo[c]fluoren-10-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-3-yl)-1,3,5-triazine
• SMILES: Cc1c(C)c2cc(-c3nc(-c4ccc5c(c4)-c4c(ccc6ccccc46)C5(C)C)nc(-c4ccc5c(c4)-c4ccccc4C5(c4ccccc4)c4ccccc4)n3)ccc2c2ccccc12
• InChI: InChI=1S/C63H45N3/c1-38-39(2)51-35-41(27-31-49(51)48-24-14-13-22-46(38)48)59-64-60(66-61(65-59)43-29-32-54-53(37-43)58-47-23-12-11-17-40(47)28-34-57(58)62(54,3)4)42-30-33-56-52(36-42)50-25-15-16-26-55(50)63(56,44-18-7-5-8-19-44)45-20-9-6-10-21-45/h5-37H,1-4H3
• InChIKey: AWCXFAFVEZJUTI-UHFFFAOYSA-N
• XLogP: 15.62
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.07
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethylbenzo[c]fluoren-10-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-3-yl)-1,3,5-triazine?

The IUPAC name of 2-(7,7-dimethylbenzo[c]fluoren-10-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-3-yl)-1,3,5-triazine (CID 118088200) is 2-(7,7-dimethylbenzo[c]fluoren-10-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-3-yl)-1,3,5-triazine.

What is the SMILES notation for 2-(7,7-dimethylbenzo[c]fluoren-10-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-3-yl)-1,3,5-triazine?

The canonical SMILES for 2-(7,7-dimethylbenzo[c]fluoren-10-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-3-yl)-1,3,5-triazine is Cc1c(C)c2cc(-c3nc(-c4ccc5c(c4)-c4c(ccc6ccccc46)C5(C)C)nc(-c4ccc5c(c4)-c4ccccc4C5(c4ccccc4)c4ccccc4)n3)ccc2c2ccccc12.

What is the InChIKey of 2-(7,7-dimethylbenzo[c]fluoren-10-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-3-yl)-1,3,5-triazine?

The InChIKey is AWCXFAFVEZJUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H45N3/c1-38-39(2)51-35-41(27-31-49(51)48-24-14-13-22-46(38)48)59-64-60(66-61(65-59)43-29-32-54-53(37-43)58-47-23-12-11-17-40(47)28-34-57(58)62(54,3)4)42-30-33-56-52(36-42)50-25-15-16-26-55(50)63(56,44-18-7-5-8-19-44)45-20-9-6-10-21-45/h5-37H,1-4H3.

What are the key properties of 2-(7,7-dimethylbenzo[c]fluoren-10-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-3-yl)-1,3,5-triazine?

2-(7,7-dimethylbenzo[c]fluoren-10-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-3-yl)-1,3,5-triazine has a molecular weight of 844.07 g/mol, XLogP of 15.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7,7-dimethylbenzo[c]fluoren-10-yl)-4-(9,10-dimethylphenanthren-2-yl)-6-(9,9-diphenylfluoren-3-yl)-1,3,5-triazine is sourced from PubChem (CID 118088200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).