1-N,1-N,6-N,6-N-tetraphenyl-1,9-dihydropyrene-1,6-diamine

C40H30N2 — CID 142730175

IUPAC1-N,1-N,6-N,6-N-tetraphenyl-1,9-dihydropyrene-1,6-diamine
SMILESC1=CC(N(c2ccccc2)c2ccccc2)C2=CCc3ccc(N(c4ccccc4)c4ccccc4)c4ccc1c2c34
InChIInChI=1S/C40H30N2/c1-5-13-31(14-6-1)41(32-15-7-2-8-16-32)37-27-23-29-22-26-36-38(28-24-30-21-25-35(37)39(29)40(30)36)42(33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-21,23-28,38H,22H2
InChIKeyGLHJQZUTKHIHFM-UHFFFAOYSA-N
MW538.69 g/mol
LogP10.48
Rot. Bonds6

About 1-N,1-N,6-N,6-N-tetraphenyl-1,9-dihydropyrene-1,6-diamine

1-N,1-N,6-N,6-N-tetraphenyl-1,9-dihydropyrene-1,6-diamine (PubChem CID 142730175) has the molecular formula C40H30N2 and a molecular weight of 538.69 g/mol. Its IUPAC name is 1-N,1-N,6-N,6-N-tetraphenyl-1,9-dihydropyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,1-N,6-N,6-N-tetraphenyl-1,9-dihydropyrene-1,6-diamine
PubChem CID142730175
Molecular FormulaC40H30N2
Molecular Weight538.69 g/mol
Exact Mass538.24
IUPAC Name1-N,1-N,6-N,6-N-tetraphenyl-1,9-dihydropyrene-1,6-diamine
SMILESC1=CC(N(c2ccccc2)c2ccccc2)C2=CCc3ccc(N(c4ccccc4)c4ccccc4)c4ccc1c2c34
InChIInChI=1S/C40H30N2/c1-5-13-31(14-6-1)41(32-15-7-2-8-16-32)37-27-23-29-22-26-36-38(28-24-30-21-25-35(37)39(29)40(30)36)42(33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-21,23-28,38H,22H2
InChIKeyGLHJQZUTKHIHFM-UHFFFAOYSA-N
XLogP10.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,6-N-dinaphthalen-2-yl-1-N,6-N-diphenyl-1,9-dihydropyrene-1,6-diamine
CID 168814072
1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenyl-1,9-dihydropyrene-1,6-diamine
CID 168814076
4-(1,9-dihydropyren-1-yl)-N-phenyl-N-(4-phenylphenyl)aniline
CID 123258415
N-(4,6-dihydropyren-1-yl)-N-(4-phenylphenyl)-1,3-benzothiazol-4-amine
CID 166918164
N-[4-[2-[4-[4-[2-[4-[N-(4,6-dihydropyren-1-yl)-4-methylanilino]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)pyren-1-amine
CID 89375249
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine
CID 129054725
N,N-diphenyl-7H-benzo[a]phenalen-3-amine
CID 175195276
3,8-dimethyl-1-N,6-N,6-N-triphenyl-1-N-pyridin-2-yl-1,9-dihydropyrene-1,6-diamine
CID 168814008
N,N-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2(20),3,5,7(30),8,10,12,14,16,18,21,23,25(29),26-pentadecaen-10-amine
CID 23534519
N,N-diphenyl-6b,10a-dihydrofluoranthen-3-amine
CID 20654645
8,20-bis(N-phenylanilino)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-3,15-dicarbonitrile
CID 143477489

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,6-N,6-N-tetraphenyl-1,9-dihydropyrene-1,6-diamine?
The IUPAC name of 1-N,1-N,6-N,6-N-tetraphenyl-1,9-dihydropyrene-1,6-diamine (CID 142730175) is 1-N,1-N,6-N,6-N-tetraphenyl-1,9-dihydropyrene-1,6-diamine.
What is the SMILES notation for 1-N,1-N,6-N,6-N-tetraphenyl-1,9-dihydropyrene-1,6-diamine?
The canonical SMILES for 1-N,1-N,6-N,6-N-tetraphenyl-1,9-dihydropyrene-1,6-diamine is C1=CC(N(c2ccccc2)c2ccccc2)C2=CCc3ccc(N(c4ccccc4)c4ccccc4)c4ccc1c2c34.
What is the InChIKey of 1-N,1-N,6-N,6-N-tetraphenyl-1,9-dihydropyrene-1,6-diamine?
The InChIKey is GLHJQZUTKHIHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N2/c1-5-13-31(14-6-1)41(32-15-7-2-8-16-32)37-27-23-29-22-26-36-38(28-24-30-21-25-35(37)39(29)40(30)36)42(33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-21,23-28,38H,22H2.
What are the key properties of 1-N,1-N,6-N,6-N-tetraphenyl-1,9-dihydropyrene-1,6-diamine?
1-N,1-N,6-N,6-N-tetraphenyl-1,9-dihydropyrene-1,6-diamine has a molecular weight of 538.69 g/mol, XLogP of 10.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,6-N,6-N-tetraphenyl-1,9-dihydropyrene-1,6-diamine is sourced from PubChem (CID 142730175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).