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

C45H35N — CID 71009597

IUPAC3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]-N-phenylaniline
SMILESCc1ccc(-c2cccc(-c3cccc(-c4ccc(N(c5ccccc5)c5cccc(-c6ccc7c(c6)CC7)c5)cc4)c3)c2)cc1
InChIInChI=1S/C45H35N/c1-32-16-18-33(19-17-32)36-8-5-10-38(28-36)39-11-6-9-37(29-39)35-24-26-44(27-25-35)46(43-13-3-2-4-14-43)45-15-7-12-40(31-45)42-23-21-34-20-22-41(34)30-42/h2-19,21,23-31H,20,22H2,1H3
InChIKeyCAPBQXLHXHLDOW-UHFFFAOYSA-N
MW589.78 g/mol
LogP12.23
Rot. Bonds7

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

3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]-N-phenylaniline (PubChem CID 71009597) has the molecular formula C45H35N and a molecular weight of 589.78 g/mol. Its IUPAC name is 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]-N-phenylaniline
PubChem CID71009597
Molecular FormulaC45H35N
Molecular Weight589.78 g/mol
Exact Mass589.28
IUPAC Name3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]-N-phenylaniline
SMILESCc1ccc(-c2cccc(-c3cccc(-c4ccc(N(c5ccccc5)c5cccc(-c6ccc7c(c6)CC7)c5)cc4)c3)c2)cc1
InChIInChI=1S/C45H35N/c1-32-16-18-33(19-17-32)36-8-5-10-38(28-36)39-11-6-9-37(29-39)35-24-26-44(27-25-35)46(43-13-3-2-4-14-43)45-15-7-12-40(31-45)42-23-21-34-20-22-41(34)30-42/h2-19,21,23-31H,20,22H2,1H3
InChIKeyCAPBQXLHXHLDOW-UHFFFAOYSA-N
XLogP12.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-N-[4-[4-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-methylanilino]phenyl]phenyl]-1-N-[4-(4-methylphenyl)phenyl]-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 58250924
N-(4-methylphenyl)-3-phenyl-N-(4-phenylphenyl)aniline
CID 58410428
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
N,N-bis(4-methylphenyl)-3-phenylaniline
CID 140818331
1-N-(4-methylphenyl)-4-N-[4-[4-[3-(N-[4-(N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 22944759
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-N-[4-[4-(N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]anilino)phenyl]phenyl]-7,9,9-trimethylfluoren-2-amine
CID 118065696
N,N-bis(4-methylphenyl)-3,5-bis(3-phenylphenyl)aniline
CID 170047291
N,N-diphenyl-3-[3-[3-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
CID 118689272
3-[4-(N-phenylanilino)phenyl]-N-[4-[3-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 126502501
N,N-diphenyl-3-[3-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline;N,N-diphenyl-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline;ethane
CID 159114076
4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4-N-[4-[N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4-(4-methyl-N-(4-methylphenyl)anilino)anilino]phenyl]-1-N,1-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 144971641
4-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine
CID 158470830

Frequently Asked Questions

What is the IUPAC name of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]-N-phenylaniline?
The IUPAC name of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]-N-phenylaniline (CID 71009597) is 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]-N-phenylaniline.
What is the SMILES notation for 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]-N-phenylaniline?
The canonical SMILES for 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]-N-phenylaniline is Cc1ccc(-c2cccc(-c3cccc(-c4ccc(N(c5ccccc5)c5cccc(-c6ccc7c(c6)CC7)c5)cc4)c3)c2)cc1.
What is the InChIKey of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]-N-phenylaniline?
The InChIKey is CAPBQXLHXHLDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N/c1-32-16-18-33(19-17-32)36-8-5-10-38(28-36)39-11-6-9-37(29-39)35-24-26-44(27-25-35)46(43-13-3-2-4-14-43)45-15-7-12-40(31-45)42-23-21-34-20-22-41(34)30-42/h2-19,21,23-31H,20,22H2,1H3.
What are the key properties of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]-N-phenylaniline?
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]-N-phenylaniline has a molecular weight of 589.78 g/mol, XLogP of 12.23, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]-N-phenylaniline is sourced from PubChem (CID 71009597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).