6-N-isoquinolin-3-yl-3,8-dimethyl-1-N,1-N,6-N-triphenyl-1,9-dihydropyrene-1,6-diamine

C45H35N3 — CID 168814009

IUPAC6-N-isoquinolin-3-yl-3,8-dimethyl-1-N,1-N,6-N-triphenyl-1,9-dihydropyrene-1,6-diamine
SMILESCC1=CC(N(c2ccccc2)c2ccccc2)C2=CCc3c(C)cc(N(c4ccccc4)c4cc5ccccc5cn4)c4ccc1c2c34
InChIInChI=1S/C45H35N3/c1-30-26-41(47(34-16-6-3-7-17-34)35-18-8-4-9-19-35)39-24-22-38-31(2)27-42(40-25-23-37(30)44(39)45(38)40)48(36-20-10-5-11-21-36)43-28-32-14-12-13-15-33(32)29-46-43/h3-21,23-29,41H,22H2,1-2H3
InChIKeyCUYQSZTUPHZOMP-UHFFFAOYSA-N
MW617.80 g/mol
LogP11.73
Rot. Bonds6

About 6-N-isoquinolin-3-yl-3,8-dimethyl-1-N,1-N,6-N-triphenyl-1,9-dihydropyrene-1,6-diamine

6-N-isoquinolin-3-yl-3,8-dimethyl-1-N,1-N,6-N-triphenyl-1,9-dihydropyrene-1,6-diamine (PubChem CID 168814009) has the molecular formula C45H35N3 and a molecular weight of 617.80 g/mol. Its IUPAC name is 6-N-isoquinolin-3-yl-3,8-dimethyl-1-N,1-N,6-N-triphenyl-1,9-dihydropyrene-1,6-diamine.

Molecular Properties

Compound Name6-N-isoquinolin-3-yl-3,8-dimethyl-1-N,1-N,6-N-triphenyl-1,9-dihydropyrene-1,6-diamine
PubChem CID168814009
Molecular FormulaC45H35N3
Molecular Weight617.80 g/mol
Exact Mass617.28
IUPAC Name6-N-isoquinolin-3-yl-3,8-dimethyl-1-N,1-N,6-N-triphenyl-1,9-dihydropyrene-1,6-diamine
SMILESCC1=CC(N(c2ccccc2)c2ccccc2)C2=CCc3c(C)cc(N(c4ccccc4)c4cc5ccccc5cn4)c4ccc1c2c34
InChIInChI=1S/C45H35N3/c1-30-26-41(47(34-16-6-3-7-17-34)35-18-8-4-9-19-35)39-24-22-38-31(2)27-42(40-25-23-37(30)44(39)45(38)40)48(36-20-10-5-11-21-36)43-28-32-14-12-13-15-33(32)29-46-43/h3-21,23-29,41H,22H2,1-2H3
InChIKeyCUYQSZTUPHZOMP-UHFFFAOYSA-N
XLogP11.73
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.80
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-N-isoquinolin-3-yl-3,8-dimethyl-1-N,1-N,6-N-triphenyl-1,9-dihydropyrene-1,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,8-dimethyl-1-N,6-N,6-N-triphenyl-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine
CID 168814008
1-N,6-N-di(dibenzothiophen-4-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-yl-1,9-dihydropyrene-1,6-diamine
CID 168813966
1-N-naphthalen-1-yl-1-N,6-N,3,8-tetraphenyl-6-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine
CID 168813974
1-N-naphthalen-1-yl-6-N-naphthalen-2-yl-6-N-phenyl-3,8-di(propan-2-yl)-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine
CID 168814093
1-N,6-N-dinaphthalen-2-yl-1-N,6-N-diphenyl-1,9-dihydropyrene-1,6-diamine
CID 168814072
1-N,1-N,6-N,6-N-tetraphenyl-1,9-dihydropyrene-1,6-diamine
CID 142730175
9,10-dicyclohexyl-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenylanthracene-2,7-diamine;9,10-dicyclohexyl-2-N,2-N,7-N,7-N-tetranaphthalen-1-ylanthracene-2,7-diamine;9,10-dicyclohexyl-2-N,2-N,7-N,7-N-tetranaphthalen-2-ylanthracene-2,7-diamine;9,10-dicyclohexyl-2-N,2-N,7-N,7-N-tetraphenylanthracene-2,7-diamine;2-N-isoquinolin-1-yl-2-N,7-N,7-N-tri(isoquinolin-3-yl)-9,10-dimethylanthracene-2,7-diamine
CID 159541096
3,8-dimethyl-1-N,6-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129062664
3-N-phenyl-1-N,1-N,3-N,6-N,6-N,8-N,8-N-hepta(pyrazin-2-yl)pyrene-1,3,6,8-tetramine
CID 176881463
3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine
CID 118516665
1-N,3-N,6-N,8-N-tetrakis(8-methylquinazolin-7-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
CID 176876612
1-N,6-N-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-dipyridin-3-ylpyrene-1,6-diamine
CID 158424181

Frequently Asked Questions

What is the IUPAC name of 6-N-isoquinolin-3-yl-3,8-dimethyl-1-N,1-N,6-N-triphenyl-1,9-dihydropyrene-1,6-diamine?
The IUPAC name of 6-N-isoquinolin-3-yl-3,8-dimethyl-1-N,1-N,6-N-triphenyl-1,9-dihydropyrene-1,6-diamine (CID 168814009) is 6-N-isoquinolin-3-yl-3,8-dimethyl-1-N,1-N,6-N-triphenyl-1,9-dihydropyrene-1,6-diamine.
What is the SMILES notation for 6-N-isoquinolin-3-yl-3,8-dimethyl-1-N,1-N,6-N-triphenyl-1,9-dihydropyrene-1,6-diamine?
The canonical SMILES for 6-N-isoquinolin-3-yl-3,8-dimethyl-1-N,1-N,6-N-triphenyl-1,9-dihydropyrene-1,6-diamine is CC1=CC(N(c2ccccc2)c2ccccc2)C2=CCc3c(C)cc(N(c4ccccc4)c4cc5ccccc5cn4)c4ccc1c2c34.
What is the InChIKey of 6-N-isoquinolin-3-yl-3,8-dimethyl-1-N,1-N,6-N-triphenyl-1,9-dihydropyrene-1,6-diamine?
The InChIKey is CUYQSZTUPHZOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N3/c1-30-26-41(47(34-16-6-3-7-17-34)35-18-8-4-9-19-35)39-24-22-38-31(2)27-42(40-25-23-37(30)44(39)45(38)40)48(36-20-10-5-11-21-36)43-28-32-14-12-13-15-33(32)29-46-43/h3-21,23-29,41H,22H2,1-2H3.
What are the key properties of 6-N-isoquinolin-3-yl-3,8-dimethyl-1-N,1-N,6-N-triphenyl-1,9-dihydropyrene-1,6-diamine?
6-N-isoquinolin-3-yl-3,8-dimethyl-1-N,1-N,6-N-triphenyl-1,9-dihydropyrene-1,6-diamine has a molecular weight of 617.80 g/mol, XLogP of 11.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-isoquinolin-3-yl-3,8-dimethyl-1-N,1-N,6-N-triphenyl-1,9-dihydropyrene-1,6-diamine is sourced from PubChem (CID 168814009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).