1-N,6-N-bis[2,4-bis(3-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

C80H74F2N2 — CID 59357618

IUPAC1-N,6-N-bis[2,4-bis(3-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCC(C)(C)c1cccc(-c2cc(F)c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6c(F)cc(-c7cccc(C(C)(C)C)c7)cc6-c6cccc(C(C)(C)C)c6)ccc6ccc3c4c65)c(-c3cccc(C(C)(C)C)c3)c2)c1
InChIInChI=1S/C80H74F2N2/c1-77(2,3)59-27-19-23-53(43-59)57-47-67(55-25-21-29-61(45-55)79(7,8)9)75(69(81)49-57)83(63-31-15-13-16-32-63)71-41-37-51-36-40-66-72(42-38-52-35-39-65(71)73(51)74(52)66)84(64-33-17-14-18-34-64)76-68(56-26-22-30-62(46-56)80(10,11)12)48-58(50-70(76)82)54-24-20-28-60(44-54)78(4,5)6/h13-50H,1-12H3
InChIKeyOPSQPMBAZOXIOR-UHFFFAOYSA-N
MW1101.48 g/mol
LogP23.66
Rot. Bonds10

About 1-N,6-N-bis[2,4-bis(3-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-bis[2,4-bis(3-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 59357618) has the molecular formula C80H74F2N2 and a molecular weight of 1101.48 g/mol. Its IUPAC name is 1-N,6-N-bis[2,4-bis(3-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[2,4-bis(3-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID59357618
Molecular FormulaC80H74F2N2
Molecular Weight1101.48 g/mol
Exact Mass1100.58
IUPAC Name1-N,6-N-bis[2,4-bis(3-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCC(C)(C)c1cccc(-c2cc(F)c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6c(F)cc(-c7cccc(C(C)(C)C)c7)cc6-c6cccc(C(C)(C)C)c6)ccc6ccc3c4c65)c(-c3cccc(C(C)(C)C)c3)c2)c1
InChIInChI=1S/C80H74F2N2/c1-77(2,3)59-27-19-23-53(43-59)57-47-67(55-25-21-29-61(45-55)79(7,8)9)75(69(81)49-57)83(63-31-15-13-16-32-63)71-41-37-51-36-40-66-72(42-38-52-35-39-65(71)73(51)74(52)66)84(64-33-17-14-18-34-64)76-68(56-26-22-30-62(46-56)80(10,11)12)48-58(50-70(76)82)54-24-20-28-60(44-54)78(4,5)6/h13-50H,1-12H3
InChIKeyOPSQPMBAZOXIOR-UHFFFAOYSA-N
XLogP23.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.48
LogP ≤ 523.66
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-tert-butylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine;1-N,6-N-bis(3-tert-butylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine
CID 158390523
1-N,6-N-bis[3,6-bis(3-tert-butylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59357808
CID 159830028
CID 159830028
1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N-(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine
CID 90264158
1-N,6-N-bis[2,4-difluoro-6-(3-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099255
1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine
CID 59357909
3-[N-[6-(N-[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-3-cyanoanilino)pyren-1-yl]-2,4-bis(4-tert-butylphenyl)-6-fluoroanilino]benzonitrile
CID 59358046
4-[N-[6-(4-cyano-N-[2-fluoro-4,6-bis(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2-fluoro-4,6-bis(3-methylphenyl)anilino]benzonitrile
CID 89056821
1-N,6-N-bis(2,6-difluoro-4-phenylphenyl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine
CID 58099460
1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 88598762
8-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N,8-N-triphenylbenzo[l]pyrene-1,8-diamine
CID 118581645
1-N,6-N-bis[3-(3,5-ditert-butylphenyl)phenyl]-1-N,6-N-bis[4-(3,5-ditert-butylphenyl)phenyl]pyrene-1,6-diamine
CID 162778340

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[2,4-bis(3-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[2,4-bis(3-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 59357618) is 1-N,6-N-bis[2,4-bis(3-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[2,4-bis(3-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[2,4-bis(3-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is CC(C)(C)c1cccc(-c2cc(F)c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6c(F)cc(-c7cccc(C(C)(C)C)c7)cc6-c6cccc(C(C)(C)C)c6)ccc6ccc3c4c65)c(-c3cccc(C(C)(C)C)c3)c2)c1.
What is the InChIKey of 1-N,6-N-bis[2,4-bis(3-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is OPSQPMBAZOXIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H74F2N2/c1-77(2,3)59-27-19-23-53(43-59)57-47-67(55-25-21-29-61(45-55)79(7,8)9)75(69(81)49-57)83(63-31-15-13-16-32-63)71-41-37-51-36-40-66-72(42-38-52-35-39-65(71)73(51)74(52)66)84(64-33-17-14-18-34-64)76-68(56-26-22-30-62(46-56)80(10,11)12)48-58(50-70(76)82)54-24-20-28-60(44-54)78(4,5)6/h13-50H,1-12H3.
What are the key properties of 1-N,6-N-bis[2,4-bis(3-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
1-N,6-N-bis[2,4-bis(3-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 1101.48 g/mol, XLogP of 23.66, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis[2,4-bis(3-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 59357618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).