1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

C38H32N2 — CID 166584273

IUPAC1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2ccc3ccc4c(Nc5ccccc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C38H32N2/c1-38(2,3)28-18-20-31(21-19-28)40(30-12-8-5-9-13-30)35-25-17-27-14-22-32-34(39-29-10-6-4-7-11-29)24-16-26-15-23-33(35)37(27)36(26)32/h4-25,39H,1-3H3
InChIKeyVHSBOYQHDQOZIS-UHFFFAOYSA-N
MW516.69 g/mol
LogP11.09
Rot. Bonds5

About 1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 166584273) has the molecular formula C38H32N2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID166584273
Molecular FormulaC38H32N2
Molecular Weight516.69 g/mol
Exact Mass516.26
IUPAC Name1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2ccc3ccc4c(Nc5ccccc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C38H32N2/c1-38(2,3)28-18-20-31(21-19-28)40(30-12-8-5-9-13-30)35-25-17-27-14-22-32-34(39-29-10-6-4-7-11-29)24-16-26-15-23-33(35)37(27)36(26)32/h4-25,39H,1-3H3
InChIKeyVHSBOYQHDQOZIS-UHFFFAOYSA-N
XLogP11.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 511.09
H-Bond Donors ≤ 51
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,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
1-N-dibenzothiophen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine
CID 167067409
3-N,6-N-bis(4-tert-butylphenyl)-3-N,6-N-diphenylbenzo[e]pyrene-3,6-diamine
CID 118581671
1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129062653
1-N,6-N-bis(4-tert-butylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 59133312
8-[4-[4-(8-anilinopyren-1-yl)-N-phenanthren-9-ylanilino]phenyl]-N-phenylpyren-1-amine
CID 163495435
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)pyrene-1,3-diamine
CID 146497193
6-(3,6-ditert-butylcarbazol-9-yl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167415567
1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine
CID 89060244
1-N,6-N-bis[3,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(4-tert-butylphenyl)pyrene-1,6-diamine
CID 58322518
4-tert-butyl-N,N-diphenylaniline
CID 11312667

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (CID 166584273) is 1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3ccc4c(Nc5ccccc5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is VHSBOYQHDQOZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2/c1-38(2,3)28-18-20-31(21-19-28)40(30-12-8-5-9-13-30)35-25-17-27-14-22-32-34(39-29-10-6-4-7-11-29)24-16-26-15-23-33(35)37(27)36(26)32/h4-25,39H,1-3H3.
What are the key properties of 1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 516.69 g/mol, XLogP of 11.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 166584273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).