N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]aniline

C34H33N — CID 88988246

IUPACN-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]aniline
SMILESCC1C=CC=C(C2=CC(c3cccc(N(C)c4cccc(-c5ccc6c(c5)CC6)c4)c3)=CCC2)C1
InChIInChI=1S/C34H33N/c1-24-7-3-8-26(19-24)27-9-4-10-28(20-27)29-11-5-13-33(22-29)35(2)34-14-6-12-30(23-34)32-18-16-25-15-17-31(25)21-32/h3,5-8,10-14,16,18,20-24H,4,9,15,17,19H2,1-2H3
InChIKeyNSMYSVKHOANKCA-UHFFFAOYSA-N
MW455.65 g/mol
LogP8.85
Rot. Bonds5

About N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]aniline

N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]aniline (PubChem CID 88988246) has the molecular formula C34H33N and a molecular weight of 455.65 g/mol. Its IUPAC name is N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]aniline.

Molecular Properties

Compound NameN-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]aniline
PubChem CID88988246
Molecular FormulaC34H33N
Molecular Weight455.65 g/mol
Exact Mass455.26
IUPAC NameN-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]aniline
SMILESCC1C=CC=C(C2=CC(c3cccc(N(C)c4cccc(-c5ccc6c(c5)CC6)c4)c3)=CCC2)C1
InChIInChI=1S/C34H33N/c1-24-7-3-8-26(19-24)27-9-4-10-28(20-27)29-11-5-13-33(22-29)35(2)34-14-6-12-30(23-34)32-18-16-25-15-17-31(25)21-32/h3,5-8,10-14,16,18,20-24H,4,9,15,17,19H2,1-2H3
InChIKeyNSMYSVKHOANKCA-UHFFFAOYSA-N
XLogP8.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]aniline?
The IUPAC name of N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]aniline (CID 88988246) is N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]aniline.
What is the SMILES notation for N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]aniline?
The canonical SMILES for N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]aniline is CC1C=CC=C(C2=CC(c3cccc(N(C)c4cccc(-c5ccc6c(c5)CC6)c4)c3)=CCC2)C1.
What is the InChIKey of N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]aniline?
The InChIKey is NSMYSVKHOANKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N/c1-24-7-3-8-26(19-24)27-9-4-10-28(20-27)29-11-5-13-33(22-29)35(2)34-14-6-12-30(23-34)32-18-16-25-15-17-31(25)21-32/h3,5-8,10-14,16,18,20-24H,4,9,15,17,19H2,1-2H3.
What are the key properties of N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]aniline?
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]aniline has a molecular weight of 455.65 g/mol, XLogP of 8.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-methyl-3-[5-(5-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]aniline is sourced from PubChem (CID 88988246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).