1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine

C41H30N2 — CID 143254467

IUPAC1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
SMILESCc1cccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccccc5)ccc5ccc2c3c54)c1
InChIInChI=1S/C41H30N2/c1-29-12-11-19-35(28-29)43(34-17-9-4-10-18-34)39-27-23-31-20-24-36-38(26-22-30-21-25-37(39)41(31)40(30)36)42(32-13-5-2-6-14-32)33-15-7-3-8-16-33/h2-28H,1H3
InChIKeyLBHLHSIRSDIAQD-UHFFFAOYSA-N
MW550.71 g/mol
LogP11.83
Rot. Bonds6

About 1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine

1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine (PubChem CID 143254467) has the molecular formula C41H30N2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
PubChem CID143254467
Molecular FormulaC41H30N2
Molecular Weight550.71 g/mol
Exact Mass550.24
IUPAC Name1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
SMILESCc1cccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccccc5)ccc5ccc2c3c54)c1
InChIInChI=1S/C41H30N2/c1-29-12-11-19-35(28-29)43(34-17-9-4-10-18-34)39-27-23-31-20-24-36-38(26-22-30-21-25-37(39)41(31)40(30)36)42(32-13-5-2-6-14-32)33-15-7-3-8-16-33/h2-28H,1H3
InChIKeyLBHLHSIRSDIAQD-UHFFFAOYSA-N
XLogP11.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,6-N-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(3-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 165065666
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine
CID 118516716
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine
CID 89060281
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
CID 129062537
1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;1-N,3-N-bis(3-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine
CID 165110589
N,N-bis(3-methylphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine
CID 23534530
1-N,5-N-bis[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,5-N-diphenylnaphthalene-1,5-diamine
CID 20754061
1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58322160
1-N-(3-amino-4-methylphenyl)-6-N-(3,4-dimethylphenyl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine
CID 143092809
1-N,6-N-bis(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129063016

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine?
The IUPAC name of 1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine (CID 143254467) is 1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine is Cc1cccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccccc5)ccc5ccc2c3c54)c1.
What is the InChIKey of 1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine?
The InChIKey is LBHLHSIRSDIAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N2/c1-29-12-11-19-35(28-29)43(34-17-9-4-10-18-34)39-27-23-31-20-24-36-38(26-22-30-21-25-37(39)41(31)40(30)36)42(32-13-5-2-6-14-32)33-15-7-3-8-16-33/h2-28H,1H3.
What are the key properties of 1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine?
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine has a molecular weight of 550.71 g/mol, XLogP of 11.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine is sourced from PubChem (CID 143254467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).