6-methyl-2-[6-(7-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-7-(4-naphthalen-2-ylphenyl)-4-phenyl-5H-1,3-diazepine

C60H40N2O — CID 170296561

About 6-methyl-2-[6-(7-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-7-(4-naphthalen-2-ylphenyl)-4-phenyl-5H-1,3-diazepine

6-methyl-2-[6-(7-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-7-(4-naphthalen-2-ylphenyl)-4-phenyl-5H-1,3-diazepine (PubChem CID 170296561) has the molecular formula C60H40N2O and a molecular weight of 804.99 g/mol. Its IUPAC name is 6-methyl-2-[6-(7-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-7-(4-naphthalen-2-ylphenyl)-4-phenyl-5H-1,3-diazepine.

Molecular Properties

• Compound Name: 6-methyl-2-[6-(7-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-7-(4-naphthalen-2-ylphenyl)-4-phenyl-5H-1,3-diazepine
• PubChem CID: 170296561
• Molecular Formula: C60H40N2O
• Molecular Weight: 804.99 g/mol
• Exact Mass: 804.31
• IUPAC Name: 6-methyl-2-[6-(7-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-7-(4-naphthalen-2-ylphenyl)-4-phenyl-5H-1,3-diazepine
• SMILES: CC1=C(c2ccc(-c3ccc4ccccc4c3)cc2)N=C(c2ccc3cc(-c4cccc5oc6cc(-c7ccc8ccccc8c7)ccc6c45)ccc3c2)N=C(c2ccccc2)C1
• InChI: InChI=1S/C60H40N2O/c1-38-32-55(42-12-3-2-4-13-42)61-60(62-59(38)43-22-18-41(19-23-43)46-24-20-39-10-5-7-14-44(39)33-46)52-29-27-48-35-51(28-26-49(48)36-52)53-16-9-17-56-58(53)54-31-30-50(37-57(54)63-56)47-25-21-40-11-6-8-15-45(40)34-47/h2-31,33-37H,32H2,1H3
• InChIKey: SUSICSBGKDIIFG-UHFFFAOYSA-N
• XLogP: 16.12
• TPSA: 37.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.99
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[6-(7-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-7-(4-naphthalen-2-ylphenyl)-4-phenyl-5H-1,3-diazepine?

The IUPAC name of 6-methyl-2-[6-(7-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-7-(4-naphthalen-2-ylphenyl)-4-phenyl-5H-1,3-diazepine (CID 170296561) is 6-methyl-2-[6-(7-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-7-(4-naphthalen-2-ylphenyl)-4-phenyl-5H-1,3-diazepine.

What is the SMILES notation for 6-methyl-2-[6-(7-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-7-(4-naphthalen-2-ylphenyl)-4-phenyl-5H-1,3-diazepine?

The canonical SMILES for 6-methyl-2-[6-(7-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-7-(4-naphthalen-2-ylphenyl)-4-phenyl-5H-1,3-diazepine is CC1=C(c2ccc(-c3ccc4ccccc4c3)cc2)N=C(c2ccc3cc(-c4cccc5oc6cc(-c7ccc8ccccc8c7)ccc6c45)ccc3c2)N=C(c2ccccc2)C1.

What is the InChIKey of 6-methyl-2-[6-(7-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-7-(4-naphthalen-2-ylphenyl)-4-phenyl-5H-1,3-diazepine?

The InChIKey is SUSICSBGKDIIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2O/c1-38-32-55(42-12-3-2-4-13-42)61-60(62-59(38)43-22-18-41(19-23-43)46-24-20-39-10-5-7-14-44(39)33-46)52-29-27-48-35-51(28-26-49(48)36-52)53-16-9-17-56-58(53)54-31-30-50(37-57(54)63-56)47-25-21-40-11-6-8-15-45(40)34-47/h2-31,33-37H,32H2,1H3.

What are the key properties of 6-methyl-2-[6-(7-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-7-(4-naphthalen-2-ylphenyl)-4-phenyl-5H-1,3-diazepine?

6-methyl-2-[6-(7-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-7-(4-naphthalen-2-ylphenyl)-4-phenyl-5H-1,3-diazepine has a molecular weight of 804.99 g/mol, XLogP of 16.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-2-[6-(7-naphthalen-2-yldibenzofuran-1-yl)naphthalen-2-yl]-7-(4-naphthalen-2-ylphenyl)-4-phenyl-5H-1,3-diazepine is sourced from PubChem (CID 170296561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).