4-N,5-N-bis(2-tert-butylphenyl)pyrene-4,5-diimine

C36H34N2 — CID 140654326

IUPAC4-N,5-N-bis(2-tert-butylphenyl)pyrene-4,5-diimine
SMILESCC(C)(C)c1ccccc1/N=c1/c(=N/c2ccccc2C(C)(C)C)c2cccc3ccc4cccc1c4c32
InChIInChI=1S/C36H34N2/c1-35(2,3)27-17-7-9-19-29(27)37-33-25-15-11-13-23-21-22-24-14-12-16-26(32(24)31(23)25)34(33)38-30-20-10-8-18-28(30)36(4,5)6/h7-22H,1-6H3/b37-33+,38-34+
InChIKeyHNDKOYYOUJJAAM-YEQLPCBTSA-N
MW494.68 g/mol
LogP9.08
Rot. Bonds2

About 4-N,5-N-bis(2-tert-butylphenyl)pyrene-4,5-diimine

4-N,5-N-bis(2-tert-butylphenyl)pyrene-4,5-diimine (PubChem CID 140654326) has the molecular formula C36H34N2 and a molecular weight of 494.68 g/mol. Its IUPAC name is 4-N,5-N-bis(2-tert-butylphenyl)pyrene-4,5-diimine.

Molecular Properties

Compound Name4-N,5-N-bis(2-tert-butylphenyl)pyrene-4,5-diimine
PubChem CID140654326
Molecular FormulaC36H34N2
Molecular Weight494.68 g/mol
Exact Mass494.27
IUPAC Name4-N,5-N-bis(2-tert-butylphenyl)pyrene-4,5-diimine
SMILESCC(C)(C)c1ccccc1/N=c1/c(=N/c2ccccc2C(C)(C)C)c2cccc3ccc4cccc1c4c32
InChIInChI=1S/C36H34N2/c1-35(2,3)27-17-7-9-19-29(27)37-33-25-15-11-13-23-21-22-24-14-12-16-26(32(24)31(23)25)34(33)38-30-20-10-8-18-28(30)36(4,5)6/h7-22H,1-6H3/b37-33+,38-34+
InChIKeyHNDKOYYOUJJAAM-YEQLPCBTSA-N
XLogP9.08
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 59.08
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

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CID 140702343
benzo[e]pyrene
CID 9128
1-anthracen-9-yl-6-tert-butylpyrene
CID 140650332
dichloronickel;4-N,5-N-diphenylpyrene-4,5-diimine
CID 140654096
1,6-ditert-butylpyrene
CID 628771
2-tert-butyl-6-[[1-[2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]phenol
CID 135414322
1-(1,1-dinaphthalen-1-ylethyl)naphthalene
CID 91541516
4,10-ditert-butylpyrene
CID 140674457
1-tert-butyl-8-(trifluoromethyl)naphthalene
CID 155794359
2-tert-butyl-6-(naphthalen-1-yliminomethyl)phenol;dichlorotitanium
CID 175087881
1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene
CID 157219441
9-(2-tert-butylnaphthalen-1-yl)-10-naphthalen-1-ylanthracene
CID 168720021

Frequently Asked Questions

What is the IUPAC name of 4-N,5-N-bis(2-tert-butylphenyl)pyrene-4,5-diimine?
The IUPAC name of 4-N,5-N-bis(2-tert-butylphenyl)pyrene-4,5-diimine (CID 140654326) is 4-N,5-N-bis(2-tert-butylphenyl)pyrene-4,5-diimine.
What is the SMILES notation for 4-N,5-N-bis(2-tert-butylphenyl)pyrene-4,5-diimine?
The canonical SMILES for 4-N,5-N-bis(2-tert-butylphenyl)pyrene-4,5-diimine is CC(C)(C)c1ccccc1/N=c1/c(=N/c2ccccc2C(C)(C)C)c2cccc3ccc4cccc1c4c32.
What is the InChIKey of 4-N,5-N-bis(2-tert-butylphenyl)pyrene-4,5-diimine?
The InChIKey is HNDKOYYOUJJAAM-YEQLPCBTSA-N. The full InChI is InChI=1S/C36H34N2/c1-35(2,3)27-17-7-9-19-29(27)37-33-25-15-11-13-23-21-22-24-14-12-16-26(32(24)31(23)25)34(33)38-30-20-10-8-18-28(30)36(4,5)6/h7-22H,1-6H3/b37-33+,38-34+.
What are the key properties of 4-N,5-N-bis(2-tert-butylphenyl)pyrene-4,5-diimine?
4-N,5-N-bis(2-tert-butylphenyl)pyrene-4,5-diimine has a molecular weight of 494.68 g/mol, XLogP of 9.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,5-N-bis(2-tert-butylphenyl)pyrene-4,5-diimine is sourced from PubChem (CID 140654326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).