acetaldehyde;ethane;ethylbenzene;2,3,4,5,6-pentamethyl-N-(2,3,4,5,6-pentamethylphenyl)-N-phenylaniline

C42H61NO — CID 91294454

IUPACacetaldehyde;ethane;ethylbenzene;2,3,4,5,6-pentamethyl-N-(2,3,4,5,6-pentamethylphenyl)-N-phenylaniline
SMILESCC.CC.CC=O.CCc1ccccc1.Cc1c(C)c(C)c(N(c2ccccc2)c2c(C)c(C)c(C)c(C)c2C)c(C)c1C
InChIInChI=1S/C28H35N.C8H10.C2H4O.2C2H6/c1-16-18(3)22(7)27(23(8)19(16)4)29(26-14-12-11-13-15-26)28-24(9)20(5)17(2)21(6)25(28)10;1-2-8-6-4-3-5-7-8;1-2-3;2*1-2/h11-15H,1-10H3;3-7H,2H2,1H3;2H,1H3;2*1-2H3
InChIKeyTXFNIZVBHCFISV-UHFFFAOYSA-N
MW595.96 g/mol
LogP12.75
Rot. Bonds4

About acetaldehyde;ethane;ethylbenzene;2,3,4,5,6-pentamethyl-N-(2,3,4,5,6-pentamethylphenyl)-N-phenylaniline

acetaldehyde;ethane;ethylbenzene;2,3,4,5,6-pentamethyl-N-(2,3,4,5,6-pentamethylphenyl)-N-phenylaniline (PubChem CID 91294454) has the molecular formula C42H61NO and a molecular weight of 595.96 g/mol. Its IUPAC name is acetaldehyde;ethane;ethylbenzene;2,3,4,5,6-pentamethyl-N-(2,3,4,5,6-pentamethylphenyl)-N-phenylaniline.

Molecular Properties

Compound Nameacetaldehyde;ethane;ethylbenzene;2,3,4,5,6-pentamethyl-N-(2,3,4,5,6-pentamethylphenyl)-N-phenylaniline
PubChem CID91294454
Molecular FormulaC42H61NO
Molecular Weight595.96 g/mol
Exact Mass595.48
IUPAC Nameacetaldehyde;ethane;ethylbenzene;2,3,4,5,6-pentamethyl-N-(2,3,4,5,6-pentamethylphenyl)-N-phenylaniline
SMILESCC.CC.CC=O.CCc1ccccc1.Cc1c(C)c(C)c(N(c2ccccc2)c2c(C)c(C)c(C)c(C)c2C)c(C)c1C
InChIInChI=1S/C28H35N.C8H10.C2H4O.2C2H6/c1-16-18(3)22(7)27(23(8)19(16)4)29(26-14-12-11-13-15-26)28-24(9)20(5)17(2)21(6)25(28)10;1-2-8-6-4-3-5-7-8;1-2-3;2*1-2/h11-15H,1-10H3;3-7H,2H2,1H3;2H,1H3;2*1-2H3
InChIKeyTXFNIZVBHCFISV-UHFFFAOYSA-N
XLogP12.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.96
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2,3,4,5,6-pentamethyl-N-phenylaniline
CID 88869874
ethane;ethylbenzene
CID 90887003
but-2-enylbenzene;ethylbenzene
CID 162289742
benzaldehyde;ethane;ethylbenzene
CID 161150062
ethane;ethylbenzene;propane
CID 91199618
ethylcyclodecapentaene
CID 90861705
N-(4-ethylphenyl)-4-methyl-N-phenylaniline
CID 58800452
ethane;ethylbenzene;toluene
CID 159408087
ethane;ethylbenzene;methanol
CID 90833594
ethane;1,2,3,4,5,6,7,8-octamethyl-9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
CID 91289022
sulfanium ethylbenzene
CID 22726309
ethylbenzene;molybdenum
CID 161189179

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethane;ethylbenzene;2,3,4,5,6-pentamethyl-N-(2,3,4,5,6-pentamethylphenyl)-N-phenylaniline?
The IUPAC name of acetaldehyde;ethane;ethylbenzene;2,3,4,5,6-pentamethyl-N-(2,3,4,5,6-pentamethylphenyl)-N-phenylaniline (CID 91294454) is acetaldehyde;ethane;ethylbenzene;2,3,4,5,6-pentamethyl-N-(2,3,4,5,6-pentamethylphenyl)-N-phenylaniline.
What is the SMILES notation for acetaldehyde;ethane;ethylbenzene;2,3,4,5,6-pentamethyl-N-(2,3,4,5,6-pentamethylphenyl)-N-phenylaniline?
The canonical SMILES for acetaldehyde;ethane;ethylbenzene;2,3,4,5,6-pentamethyl-N-(2,3,4,5,6-pentamethylphenyl)-N-phenylaniline is CC.CC.CC=O.CCc1ccccc1.Cc1c(C)c(C)c(N(c2ccccc2)c2c(C)c(C)c(C)c(C)c2C)c(C)c1C.
What is the InChIKey of acetaldehyde;ethane;ethylbenzene;2,3,4,5,6-pentamethyl-N-(2,3,4,5,6-pentamethylphenyl)-N-phenylaniline?
The InChIKey is TXFNIZVBHCFISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N.C8H10.C2H4O.2C2H6/c1-16-18(3)22(7)27(23(8)19(16)4)29(26-14-12-11-13-15-26)28-24(9)20(5)17(2)21(6)25(28)10;1-2-8-6-4-3-5-7-8;1-2-3;2*1-2/h11-15H,1-10H3;3-7H,2H2,1H3;2H,1H3;2*1-2H3.
What are the key properties of acetaldehyde;ethane;ethylbenzene;2,3,4,5,6-pentamethyl-N-(2,3,4,5,6-pentamethylphenyl)-N-phenylaniline?
acetaldehyde;ethane;ethylbenzene;2,3,4,5,6-pentamethyl-N-(2,3,4,5,6-pentamethylphenyl)-N-phenylaniline has a molecular weight of 595.96 g/mol, XLogP of 12.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;ethane;ethylbenzene;2,3,4,5,6-pentamethyl-N-(2,3,4,5,6-pentamethylphenyl)-N-phenylaniline is sourced from PubChem (CID 91294454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).