3-(4a,8a-dihydroisoquinolin-3-yl)-N-(3-isoquinolin-3-ylphenyl)-N-phenylaniline

C36H27N3 — CID 140675394

IUPAC3-(4a,8a-dihydroisoquinolin-3-yl)-N-(3-isoquinolin-3-ylphenyl)-N-phenylaniline
SMILESC1=CC2C=NC(c3cccc(N(c4ccccc4)c4cccc(-c5cc6ccccc6cn5)c4)c3)=CC2C=C1
InChIInChI=1S/C36H27N3/c1-2-16-32(17-3-1)39(33-18-8-14-28(20-33)35-22-26-10-4-6-12-30(26)24-37-35)34-19-9-15-29(21-34)36-23-27-11-5-7-13-31(27)25-38-36/h1-26,30H
InChIKeyIHHMUMUPURBPIT-UHFFFAOYSA-N
MW501.63 g/mol
LogP9.16
Rot. Bonds5

About 3-(4a,8a-dihydroisoquinolin-3-yl)-N-(3-isoquinolin-3-ylphenyl)-N-phenylaniline

3-(4a,8a-dihydroisoquinolin-3-yl)-N-(3-isoquinolin-3-ylphenyl)-N-phenylaniline (PubChem CID 140675394) has the molecular formula C36H27N3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-(4a,8a-dihydroisoquinolin-3-yl)-N-(3-isoquinolin-3-ylphenyl)-N-phenylaniline.

Molecular Properties

Compound Name3-(4a,8a-dihydroisoquinolin-3-yl)-N-(3-isoquinolin-3-ylphenyl)-N-phenylaniline
PubChem CID140675394
Molecular FormulaC36H27N3
Molecular Weight501.63 g/mol
Exact Mass501.22
IUPAC Name3-(4a,8a-dihydroisoquinolin-3-yl)-N-(3-isoquinolin-3-ylphenyl)-N-phenylaniline
SMILESC1=CC2C=NC(c3cccc(N(c4ccccc4)c4cccc(-c5cc6ccccc6cn5)c4)c3)=CC2C=C1
InChIInChI=1S/C36H27N3/c1-2-16-32(17-3-1)39(33-18-8-14-28(20-33)35-22-26-10-4-6-12-30(26)24-37-35)34-19-9-15-29(21-34)36-23-27-11-5-7-13-31(27)25-38-36/h1-26,30H
InChIKeyIHHMUMUPURBPIT-UHFFFAOYSA-N
XLogP9.16
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-bis(3-isoquinolin-3-ylphenyl)pyridin-4-amine
CID 164822371
N-naphthalen-2-yl-6-[2-[4-(N-naphthalen-2-ylanilino)phenyl]-3,4,5,6-tetraphenylphenyl]-N-phenylpyridin-3-amine
CID 102222161
3-azulen-2-ylisoquinoline
CID 139326489
6-isoquinolin-3-yl-N-phenyl-N-[4-(4-phenyl-1,5-naphthyridin-2-yl)phenyl]naphthalen-2-amine
CID 171463450
N-(4-carbazol-9-ylphenyl)-7-isoquinolin-3-yl-N-phenylnaphthalen-2-amine
CID 176588568
3-[3-[4-[3-(3,5-diphenylphenyl)-5-phenylphenyl]-6-[3-phenyl-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786256
3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline
CID 140786223
3-phenyl-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-N-(3-phenylphenyl)aniline
CID 126731391
1-N,1-N,4-N-triphenyl-4-N-[3-[3-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 131863770
4-N-[3-(5-methyl-4-phenyl-2-pyridinyl)phenyl]-1-N,1-N-diphenyl-4-N-[3-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzene-1,4-diamine
CID 140908500
3-[3-(5-pyridin-4-yl-3-pyridinyl)phenyl]isoquinoline
CID 129133243
N,3,5-triphenyl-N-[3-(3-pyridin-2-ylphenyl)phenyl]aniline
CID 140587043

Frequently Asked Questions

What is the IUPAC name of 3-(4a,8a-dihydroisoquinolin-3-yl)-N-(3-isoquinolin-3-ylphenyl)-N-phenylaniline?
The IUPAC name of 3-(4a,8a-dihydroisoquinolin-3-yl)-N-(3-isoquinolin-3-ylphenyl)-N-phenylaniline (CID 140675394) is 3-(4a,8a-dihydroisoquinolin-3-yl)-N-(3-isoquinolin-3-ylphenyl)-N-phenylaniline.
What is the SMILES notation for 3-(4a,8a-dihydroisoquinolin-3-yl)-N-(3-isoquinolin-3-ylphenyl)-N-phenylaniline?
The canonical SMILES for 3-(4a,8a-dihydroisoquinolin-3-yl)-N-(3-isoquinolin-3-ylphenyl)-N-phenylaniline is C1=CC2C=NC(c3cccc(N(c4ccccc4)c4cccc(-c5cc6ccccc6cn5)c4)c3)=CC2C=C1.
What is the InChIKey of 3-(4a,8a-dihydroisoquinolin-3-yl)-N-(3-isoquinolin-3-ylphenyl)-N-phenylaniline?
The InChIKey is IHHMUMUPURBPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N3/c1-2-16-32(17-3-1)39(33-18-8-14-28(20-33)35-22-26-10-4-6-12-30(26)24-37-35)34-19-9-15-29(21-34)36-23-27-11-5-7-13-31(27)25-38-36/h1-26,30H.
What are the key properties of 3-(4a,8a-dihydroisoquinolin-3-yl)-N-(3-isoquinolin-3-ylphenyl)-N-phenylaniline?
3-(4a,8a-dihydroisoquinolin-3-yl)-N-(3-isoquinolin-3-ylphenyl)-N-phenylaniline has a molecular weight of 501.63 g/mol, XLogP of 9.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4a,8a-dihydroisoquinolin-3-yl)-N-(3-isoquinolin-3-ylphenyl)-N-phenylaniline is sourced from PubChem (CID 140675394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).