1-phenyl-N-(2,4,6-trimethylphenyl)-1-[1,3,4-trimethyl-5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]pyrrol-2-yl]methanimine

C39H41N3 — CID 18719151

IUPAC1-phenyl-N-(2,4,6-trimethylphenyl)-1-[1,3,4-trimethyl-5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]pyrrol-2-yl]methanimine
SMILESCc1cc(C)c(N=C(c2ccccc2)c2c(C)c(C)c(/C(=N\c3c(C)cc(C)cc3C)c3ccccc3)n2C)c(C)c1
InChIInChI=1S/C39H41N3/c1-24-20-26(3)34(27(4)21-24)40-36(32-16-12-10-13-17-32)38-30(7)31(8)39(42(38)9)37(33-18-14-11-15-19-33)41-35-28(5)22-25(2)23-29(35)6/h10-23H,1-9H3/b40-36-,41-37?
InChIKeyLAEPCXMCBMYOJJ-HRZBDODCSA-N
MW551.78 g/mol
LogP9.83
Rot. Bonds6

About 1-phenyl-N-(2,4,6-trimethylphenyl)-1-[1,3,4-trimethyl-5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]pyrrol-2-yl]methanimine

1-phenyl-N-(2,4,6-trimethylphenyl)-1-[1,3,4-trimethyl-5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]pyrrol-2-yl]methanimine (PubChem CID 18719151) has the molecular formula C39H41N3 and a molecular weight of 551.78 g/mol. Its IUPAC name is 1-phenyl-N-(2,4,6-trimethylphenyl)-1-[1,3,4-trimethyl-5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]pyrrol-2-yl]methanimine.

Molecular Properties

Compound Name1-phenyl-N-(2,4,6-trimethylphenyl)-1-[1,3,4-trimethyl-5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]pyrrol-2-yl]methanimine
PubChem CID18719151
Molecular FormulaC39H41N3
Molecular Weight551.78 g/mol
Exact Mass551.33
IUPAC Name1-phenyl-N-(2,4,6-trimethylphenyl)-1-[1,3,4-trimethyl-5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]pyrrol-2-yl]methanimine
SMILESCc1cc(C)c(N=C(c2ccccc2)c2c(C)c(C)c(/C(=N\c3c(C)cc(C)cc3C)c3ccccc3)n2C)c(C)c1
InChIInChI=1S/C39H41N3/c1-24-20-26(3)34(27(4)21-24)40-36(32-16-12-10-13-17-32)38-30(7)31(8)39(42(38)9)37(33-18-14-11-15-19-33)41-35-28(5)22-25(2)23-29(35)6/h10-23H,1-9H3/b40-36-,41-37?
InChIKeyLAEPCXMCBMYOJJ-HRZBDODCSA-N
XLogP9.83
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.78
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dichloroiron;1-phenyl-1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)methanimine
CID 22968219
dichloroiron;1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 22968224
1,2-diphenyl-N-(2,4,6-trimethylphenyl)ethanimine
CID 58339608
1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-N-(2-chloro-6-methylphenyl)-1-phenylmethanimine
CID 162451109
N-(3,5-dimethylphenyl)-1,1-diphenylmethanimine
CID 11033428
2-diphenylphosphanyl-2-methyl-1-phenyl-N-(2,4,6-trimethylphenyl)propan-1-imine
CID 6396181
1,1-diphenyl-N-[1-(2,4,6-trimethylphenyl)ethyl]methanimine
CID 589790
N-(5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)-1,1-diphenylmethanimine
CID 10893290
N-(2,4,6-trimethylphenyl)propan-2-imine
CID 129229115
1-[6-[N-(2-chloro-6-ethyl-4-methylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-N-(2-ethyl-4,6-dimethylphenyl)-1-phenylmethanimine;iron(2+);bis(methanidyl(trimethyl)silane)
CID 162451110
dichloroiron;1-phenyl-N'-[2-phenyl-2-(2,4,6-trimethylphenyl)iminoethyl]-N-(2,4,6-trimethylphenyl)ethane-1,2-diimine
CID 18718507
2-methyl-1-phenyl-2-(2,4,6-trimethylphenyl)propan-1-one
CID 15629610

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-(2,4,6-trimethylphenyl)-1-[1,3,4-trimethyl-5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]pyrrol-2-yl]methanimine?
The IUPAC name of 1-phenyl-N-(2,4,6-trimethylphenyl)-1-[1,3,4-trimethyl-5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]pyrrol-2-yl]methanimine (CID 18719151) is 1-phenyl-N-(2,4,6-trimethylphenyl)-1-[1,3,4-trimethyl-5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]pyrrol-2-yl]methanimine.
What is the SMILES notation for 1-phenyl-N-(2,4,6-trimethylphenyl)-1-[1,3,4-trimethyl-5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]pyrrol-2-yl]methanimine?
The canonical SMILES for 1-phenyl-N-(2,4,6-trimethylphenyl)-1-[1,3,4-trimethyl-5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]pyrrol-2-yl]methanimine is Cc1cc(C)c(N=C(c2ccccc2)c2c(C)c(C)c(/C(=N\c3c(C)cc(C)cc3C)c3ccccc3)n2C)c(C)c1.
What is the InChIKey of 1-phenyl-N-(2,4,6-trimethylphenyl)-1-[1,3,4-trimethyl-5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]pyrrol-2-yl]methanimine?
The InChIKey is LAEPCXMCBMYOJJ-HRZBDODCSA-N. The full InChI is InChI=1S/C39H41N3/c1-24-20-26(3)34(27(4)21-24)40-36(32-16-12-10-13-17-32)38-30(7)31(8)39(42(38)9)37(33-18-14-11-15-19-33)41-35-28(5)22-25(2)23-29(35)6/h10-23H,1-9H3/b40-36-,41-37?.
What are the key properties of 1-phenyl-N-(2,4,6-trimethylphenyl)-1-[1,3,4-trimethyl-5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]pyrrol-2-yl]methanimine?
1-phenyl-N-(2,4,6-trimethylphenyl)-1-[1,3,4-trimethyl-5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]pyrrol-2-yl]methanimine has a molecular weight of 551.78 g/mol, XLogP of 9.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-(2,4,6-trimethylphenyl)-1-[1,3,4-trimethyl-5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]pyrrol-2-yl]methanimine is sourced from PubChem (CID 18719151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).