N-[2,6-di(propan-2-yl)phenyl]-1-[6-[4-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-2-methyl-1,3-dihydro-1,5-benzodiazepin-2-yl]-2-pyridinyl]ethanimine

C48H56N6 — CID 102079555

About N-[2,6-di(propan-2-yl)phenyl]-1-[6-[4-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-2-methyl-1,3-dihydro-1,5-benzodiazepin-2-yl]-2-pyridinyl]ethanimine

N-[2,6-di(propan-2-yl)phenyl]-1-[6-[4-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-2-methyl-1,3-dihydro-1,5-benzodiazepin-2-yl]-2-pyridinyl]ethanimine (PubChem CID 102079555) has the molecular formula C48H56N6 and a molecular weight of 717.02 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-1-[6-[4-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-2-methyl-1,3-dihydro-1,5-benzodiazepin-2-yl]-2-pyridinyl]ethanimine.

Molecular Properties

• Compound Name: N-[2,6-di(propan-2-yl)phenyl]-1-[6-[4-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-2-methyl-1,3-dihydro-1,5-benzodiazepin-2-yl]-2-pyridinyl]ethanimine
• PubChem CID: 102079555
• Molecular Formula: C48H56N6
• Molecular Weight: 717.02 g/mol
• Exact Mass: 716.46
• IUPAC Name: N-[2,6-di(propan-2-yl)phenyl]-1-[6-[4-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-2-methyl-1,3-dihydro-1,5-benzodiazepin-2-yl]-2-pyridinyl]ethanimine
• SMILES: C/C(=N\c1c(C(C)C)cccc1C(C)C)c1cccc(C2=Nc3ccccc3NC(C)(c3cccc(/C(C)=N/c4c(C(C)C)cccc4C(C)C)n3)C2)n1
• InChI: InChI=1S/C48H56N6/c1-29(2)35-18-14-19-36(30(3)4)46(35)49-33(9)39-24-16-26-42(51-39)44-28-48(11,54-43-23-13-12-22-41(43)52-44)45-27-17-25-40(53-45)34(10)50-47-37(31(5)6)20-15-21-38(47)32(7)8/h12-27,29-32,54H,28H2,1-11H3/b49-33+,50-34+
• InChIKey: KKFJDRBWTRUIPW-KWAQGTMGSA-N
• XLogP: 13.10
• TPSA: 74.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.02
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-1-[6-[4-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-2-methyl-1,3-dihydro-1,5-benzodiazepin-2-yl]-2-pyridinyl]ethanimine?

The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-1-[6-[4-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-2-methyl-1,3-dihydro-1,5-benzodiazepin-2-yl]-2-pyridinyl]ethanimine (CID 102079555) is N-[2,6-di(propan-2-yl)phenyl]-1-[6-[4-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-2-methyl-1,3-dihydro-1,5-benzodiazepin-2-yl]-2-pyridinyl]ethanimine.

What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-1-[6-[4-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-2-methyl-1,3-dihydro-1,5-benzodiazepin-2-yl]-2-pyridinyl]ethanimine?

The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-1-[6-[4-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-2-methyl-1,3-dihydro-1,5-benzodiazepin-2-yl]-2-pyridinyl]ethanimine is C/C(=N\c1c(C(C)C)cccc1C(C)C)c1cccc(C2=Nc3ccccc3NC(C)(c3cccc(/C(C)=N/c4c(C(C)C)cccc4C(C)C)n3)C2)n1.

What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-1-[6-[4-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-2-methyl-1,3-dihydro-1,5-benzodiazepin-2-yl]-2-pyridinyl]ethanimine?

The InChIKey is KKFJDRBWTRUIPW-KWAQGTMGSA-N. The full InChI is InChI=1S/C48H56N6/c1-29(2)35-18-14-19-36(30(3)4)46(35)49-33(9)39-24-16-26-42(51-39)44-28-48(11,54-43-23-13-12-22-41(43)52-44)45-27-17-25-40(53-45)34(10)50-47-37(31(5)6)20-15-21-38(47)32(7)8/h12-27,29-32,54H,28H2,1-11H3/b49-33+,50-34+.

What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-1-[6-[4-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-2-methyl-1,3-dihydro-1,5-benzodiazepin-2-yl]-2-pyridinyl]ethanimine?

N-[2,6-di(propan-2-yl)phenyl]-1-[6-[4-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-2-methyl-1,3-dihydro-1,5-benzodiazepin-2-yl]-2-pyridinyl]ethanimine has a molecular weight of 717.02 g/mol, XLogP of 13.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-di(propan-2-yl)phenyl]-1-[6-[4-[6-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]-2-methyl-1,3-dihydro-1,5-benzodiazepin-2-yl]-2-pyridinyl]ethanimine is sourced from PubChem (CID 102079555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).