6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine

C40H30N2 — CID 129054725

IUPAC6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine
SMILESC1=CC(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccccc5)ccc5ccc2c3c54)=CCC1
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/h1-3,5-11,13-28H,4,12H2
InChIKeyVYQVVOHLUMFWPX-UHFFFAOYSA-N
MW538.69 g/mol
LogP11.43
Rot. Bonds6

About 6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine

6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine (PubChem CID 129054725) has the molecular formula C40H30N2 and a molecular weight of 538.69 g/mol. Its IUPAC name is 6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine
PubChem CID129054725
Molecular FormulaC40H30N2
Molecular Weight538.69 g/mol
Exact Mass538.24
IUPAC Name6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine
SMILESC1=CC(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccccc5)ccc5ccc2c3c54)=CCC1
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/h1-3,5-11,13-28H,4,12H2
InChIKeyVYQVVOHLUMFWPX-UHFFFAOYSA-N
XLogP11.43
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 ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine with MolForge

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Related Compounds

1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
4-N-cyclohexa-1,5-dien-1-yl-4-N-phenylnaphthalene-1,4-diamine
CID 145158036
6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 145436467
N-cyclohexa-1,5-dien-1-yl-4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]-N-phenylaniline
CID 139394363
N-(4-chlorophenyl)-N-phenylpyren-1-amine
CID 88558472
N-cyclohexa-1,5-dien-1-yl-4-methyl-N-phenylaniline;ethane
CID 144615927
1-N-cyclohexa-1,5-dien-1-yl-4-N-[5,8-diphenyl-6,7-bis[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]naphthalen-2-yl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 163885983
7-tert-butyl-1-N-cyclohexa-1,5-dien-1-yl-1-N,3-N-bis(2-methylphenyl)-3-N-phenylpyrene-1,3-diamine
CID 167065755
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]pyren-1-amine
CID 59165153
N-cyclohexa-1,5-dien-1-yl-4-[16-[4-(N-cyclohexa-1,5-dien-1-ylanilino)naphthalen-1-yl]-8,13-dithiahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaen-5-yl]-N-phenylnaphthalen-1-amine
CID 89104673
10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine
CID 89189854

Frequently Asked Questions

What is the IUPAC name of 6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine?
The IUPAC name of 6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine (CID 129054725) is 6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine.
What is the SMILES notation for 6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine?
The canonical SMILES for 6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine is C1=CC(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccccc5)ccc5ccc2c3c54)=CCC1.
What is the InChIKey of 6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine?
The InChIKey is VYQVVOHLUMFWPX-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/h1-3,5-11,13-28H,4,12H2.
What are the key properties of 6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine?
6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine has a molecular weight of 538.69 g/mol, XLogP of 11.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine is sourced from PubChem (CID 129054725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).