N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline

C40H33N — CID 58251007

IUPACN-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline
SMILESCc1ccc(-c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(-c5ccc6c(c5)CC6)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H33N/c1-28-3-7-30(8-4-28)31-9-11-32(12-10-31)33-17-23-39(24-18-33)41(38-21-5-29(2)6-22-38)40-25-19-35(20-26-40)37-16-14-34-13-15-36(34)27-37/h3-12,14,16-27H,13,15H2,1-2H3
InChIKeyJITDRAACZGAOAH-UHFFFAOYSA-N
MW527.71 g/mol
LogP10.87
Rot. Bonds6

About N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline

N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline (PubChem CID 58251007) has the molecular formula C40H33N and a molecular weight of 527.71 g/mol. Its IUPAC name is N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline.

Molecular Properties

Compound NameN-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline
PubChem CID58251007
Molecular FormulaC40H33N
Molecular Weight527.71 g/mol
Exact Mass527.26
IUPAC NameN-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline
SMILESCc1ccc(-c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(-c5ccc6c(c5)CC6)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H33N/c1-28-3-7-30(8-4-28)31-9-11-32(12-10-31)33-17-23-39(24-18-33)41(38-21-5-29(2)6-22-38)40-25-19-35(20-26-40)37-16-14-34-13-15-36(34)27-37/h3-12,14,16-27H,13,15H2,1-2H3
InChIKeyJITDRAACZGAOAH-UHFFFAOYSA-N
XLogP10.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline?
The IUPAC name of N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline (CID 58251007) is N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline.
What is the SMILES notation for N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline?
The canonical SMILES for N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline is Cc1ccc(-c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(-c5ccc6c(c5)CC6)cc4)cc3)cc2)cc1.
What is the InChIKey of N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline?
The InChIKey is JITDRAACZGAOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N/c1-28-3-7-30(8-4-28)31-9-11-32(12-10-31)33-17-23-39(24-18-33)41(38-21-5-29(2)6-22-38)40-25-19-35(20-26-40)37-16-14-34-13-15-36(34)27-37/h3-12,14,16-27H,13,15H2,1-2H3.
What are the key properties of N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline?
N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline has a molecular weight of 527.71 g/mol, XLogP of 10.87, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline is sourced from PubChem (CID 58251007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).