(7E)-2-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-7-methyl-8-phenyl-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocine

C64H48N2 — CID 155198001

About (7E)-2-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-7-methyl-8-phenyl-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocine

(7E)-2-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-7-methyl-8-phenyl-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocine (PubChem CID 155198001) has the molecular formula C64H48N2 and a molecular weight of 845.10 g/mol. Its IUPAC name is (7E)-2-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-7-methyl-8-phenyl-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocine.

Molecular Properties

• Compound Name: (7E)-2-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-7-methyl-8-phenyl-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocine
• PubChem CID: 155198001
• Molecular Formula: C64H48N2
• Molecular Weight: 845.10 g/mol
• Exact Mass: 844.38
• IUPAC Name: (7E)-2-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-7-methyl-8-phenyl-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocine
• SMILES: C/C1=C(c2ccccc2)/N=C(c2cccc(-c3ccc4c(c3)c3ccccc3c3cccc(-c5ccc6c(c5)-c5ccccc5C6(C)C)c34)c2)\N=C(\c2ccc(-c3ccccc3)cc2)CC1
• InChI: InChI=1S/C64H48N2/c1-41-28-37-60(44-31-29-43(30-32-44)42-16-6-4-7-17-42)65-63(66-62(41)45-18-8-5-9-19-45)49-21-14-20-46(38-49)47-33-35-55-56(39-47)52-23-11-10-22-51(52)54-26-15-25-50(61(54)55)48-34-36-59-57(40-48)53-24-12-13-27-58(53)64(59,2)3/h4-27,29-36,38-40H,28,37H2,1-3H3/b62-41-,65-60+,66-63-
• InChIKey: YAXVYLNAEGCSFG-NQOGRQFGSA-N
• XLogP: 16.91
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.10
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7E)-2-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-7-methyl-8-phenyl-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocine?

The IUPAC name of (7E)-2-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-7-methyl-8-phenyl-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocine (CID 155198001) is (7E)-2-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-7-methyl-8-phenyl-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocine.

What is the SMILES notation for (7E)-2-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-7-methyl-8-phenyl-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocine?

The canonical SMILES for (7E)-2-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-7-methyl-8-phenyl-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocine is C/C1=C(c2ccccc2)/N=C(c2cccc(-c3ccc4c(c3)c3ccccc3c3cccc(-c5ccc6c(c5)-c5ccccc5C6(C)C)c34)c2)\N=C(\c2ccc(-c3ccccc3)cc2)CC1.

What is the InChIKey of (7E)-2-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-7-methyl-8-phenyl-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocine?

The InChIKey is YAXVYLNAEGCSFG-NQOGRQFGSA-N. The full InChI is InChI=1S/C64H48N2/c1-41-28-37-60(44-31-29-43(30-32-44)42-16-6-4-7-17-42)65-63(66-62(41)45-18-8-5-9-19-45)49-21-14-20-46(38-49)47-33-35-55-56(39-47)52-23-11-10-22-51(52)54-26-15-25-50(61(54)55)48-34-36-59-57(40-48)53-24-12-13-27-58(53)64(59,2)3/h4-27,29-36,38-40H,28,37H2,1-3H3/b62-41-,65-60+,66-63-.

What are the key properties of (7E)-2-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-7-methyl-8-phenyl-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocine?

(7E)-2-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-7-methyl-8-phenyl-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocine has a molecular weight of 845.10 g/mol, XLogP of 16.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (7E)-2-[3-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-7-methyl-8-phenyl-4-(4-phenylphenyl)-5,6-dihydro-1,3-diazocine is sourced from PubChem (CID 155198001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).