1-[6-[2-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-3H-1-benzazepin-4-yl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine

C42H41N5 — CID 102102863

IUPAC1-[6-[2-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-3H-1-benzazepin-4-yl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine
SMILESC/C(=N\c1c(C)cc(C)cc1C)c1cccc(C2=Cc3ccccc3N=C(c3cccc(/C(C)=N/c4c(C)cc(C)cc4C)n3)C2)n1
InChIInChI=1S/C42H41N5/c1-25-19-27(3)41(28(4)20-25)43-31(7)35-15-11-17-38(45-35)34-23-33-13-9-10-14-37(33)47-40(24-34)39-18-12-16-36(46-39)32(8)44-42-29(5)21-26(2)22-30(42)6/h9-23H,24H2,1-8H3/b43-31+,44-32+
InChIKeyBOBCWRRDCSJWPA-ROIZXALESA-N
MW615.83 g/mol
LogP10.67
Rot. Bonds6

About 1-[6-[2-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-3H-1-benzazepin-4-yl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine

1-[6-[2-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-3H-1-benzazepin-4-yl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine (PubChem CID 102102863) has the molecular formula C42H41N5 and a molecular weight of 615.83 g/mol. Its IUPAC name is 1-[6-[2-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-3H-1-benzazepin-4-yl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine.

Molecular Properties

Compound Name1-[6-[2-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-3H-1-benzazepin-4-yl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine
PubChem CID102102863
Molecular FormulaC42H41N5
Molecular Weight615.83 g/mol
Exact Mass615.34
IUPAC Name1-[6-[2-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-3H-1-benzazepin-4-yl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine
SMILESC/C(=N\c1c(C)cc(C)cc1C)c1cccc(C2=Cc3ccccc3N=C(c3cccc(/C(C)=N/c4c(C)cc(C)cc4C)n3)C2)n1
InChIInChI=1S/C42H41N5/c1-25-19-27(3)41(28(4)20-25)43-31(7)35-15-11-17-38(45-35)34-23-33-13-9-10-14-37(33)47-40(24-34)39-18-12-16-36(46-39)32(8)44-42-29(5)21-26(2)22-30(42)6/h9-23H,24H2,1-8H3/b43-31+,44-32+
InChIKeyBOBCWRRDCSJWPA-ROIZXALESA-N
XLogP10.67
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.83
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-3H-1-benzazepin-4-yl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine?
The IUPAC name of 1-[6-[2-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-3H-1-benzazepin-4-yl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine (CID 102102863) is 1-[6-[2-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-3H-1-benzazepin-4-yl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine.
What is the SMILES notation for 1-[6-[2-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-3H-1-benzazepin-4-yl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine?
The canonical SMILES for 1-[6-[2-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-3H-1-benzazepin-4-yl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine is C/C(=N\c1c(C)cc(C)cc1C)c1cccc(C2=Cc3ccccc3N=C(c3cccc(/C(C)=N/c4c(C)cc(C)cc4C)n3)C2)n1.
What is the InChIKey of 1-[6-[2-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-3H-1-benzazepin-4-yl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine?
The InChIKey is BOBCWRRDCSJWPA-ROIZXALESA-N. The full InChI is InChI=1S/C42H41N5/c1-25-19-27(3)41(28(4)20-25)43-31(7)35-15-11-17-38(45-35)34-23-33-13-9-10-14-37(33)47-40(24-34)39-18-12-16-36(46-39)32(8)44-42-29(5)21-26(2)22-30(42)6/h9-23H,24H2,1-8H3/b43-31+,44-32+.
What are the key properties of 1-[6-[2-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-3H-1-benzazepin-4-yl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine?
1-[6-[2-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-3H-1-benzazepin-4-yl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine has a molecular weight of 615.83 g/mol, XLogP of 10.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-3H-1-benzazepin-4-yl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine is sourced from PubChem (CID 102102863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).