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

C72H58F2N2 — CID 59357972

IUPAC1-N,6-N-bis[2,3-bis(2,4-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCc1ccc(-c2ccc(F)c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6c(F)ccc(-c7ccc(C)cc7C)c6-c6ccc(C)cc6C)ccc6ccc3c4c65)c2-c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C72H58F2N2/c1-43-19-27-55(47(5)39-43)59-33-35-63(73)71(69(59)57-29-21-45(3)41-49(57)7)75(53-15-11-9-12-16-53)65-37-25-51-24-32-62-66(38-26-52-23-31-61(65)67(51)68(52)62)76(54-17-13-10-14-18-54)72-64(74)36-34-60(56-28-20-44(2)40-48(56)6)70(72)58-30-22-46(4)42-50(58)8/h9-42H,1-8H3
InChIKeyQSHHJTCFTBZGOF-UHFFFAOYSA-N
MW989.27 g/mol
LogP20.94
Rot. Bonds10

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

1-N,6-N-bis[2,3-bis(2,4-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 59357972) has the molecular formula C72H58F2N2 and a molecular weight of 989.27 g/mol. Its IUPAC name is 1-N,6-N-bis[2,3-bis(2,4-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[2,3-bis(2,4-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID59357972
Molecular FormulaC72H58F2N2
Molecular Weight989.27 g/mol
Exact Mass988.46
IUPAC Name1-N,6-N-bis[2,3-bis(2,4-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCc1ccc(-c2ccc(F)c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6c(F)ccc(-c7ccc(C)cc7C)c6-c6ccc(C)cc6C)ccc6ccc3c4c65)c2-c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C72H58F2N2/c1-43-19-27-55(47(5)39-43)59-33-35-63(73)71(69(59)57-29-21-45(3)41-49(57)7)75(53-15-11-9-12-16-53)65-37-25-51-24-32-62-66(38-26-52-23-31-61(65)67(51)68(52)62)76(54-17-13-10-14-18-54)72-64(74)36-34-60(56-28-20-44(2)40-48(56)6)70(72)58-30-22-46(4)42-50(58)8/h9-42H,1-8H3
InChIKeyQSHHJTCFTBZGOF-UHFFFAOYSA-N
XLogP20.94
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.27
LogP ≤ 520.94
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[6-fluoro-2,3-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59358005
1-N,6-N-bis[2,3-bis(3,5-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59357816
1-N,6-N-bis[6-fluoro-2,3-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-diphenylphenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
CID 159022545
1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-1-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 157391856
1-N,6-N-bis[2-fluoro-3,6-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59357660
1-N,6-N-bis(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129063016
1-N,6-N-bis[2-fluoro-4,5-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59357869
1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59358004
1-N-[4,5-bis(2,5-dimethylphenyl)-2-fluorophenyl]-6-N-[4,5-bis(2,5-dimethylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59357726
1-N,6-N-bis[2,4-difluoro-5-(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099293
1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 88598762
1-N,6-N-bis(2,4-dimethylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine
CID 59357994

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[2,3-bis(2,4-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[2,3-bis(2,4-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 59357972) is 1-N,6-N-bis[2,3-bis(2,4-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[2,3-bis(2,4-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[2,3-bis(2,4-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is Cc1ccc(-c2ccc(F)c(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6c(F)ccc(-c7ccc(C)cc7C)c6-c6ccc(C)cc6C)ccc6ccc3c4c65)c2-c2ccc(C)cc2C)c(C)c1.
What is the InChIKey of 1-N,6-N-bis[2,3-bis(2,4-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is QSHHJTCFTBZGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H58F2N2/c1-43-19-27-55(47(5)39-43)59-33-35-63(73)71(69(59)57-29-21-45(3)41-49(57)7)75(53-15-11-9-12-16-53)65-37-25-51-24-32-62-66(38-26-52-23-31-61(65)67(51)68(52)62)76(54-17-13-10-14-18-54)72-64(74)36-34-60(56-28-20-44(2)40-48(56)6)70(72)58-30-22-46(4)42-50(58)8/h9-42H,1-8H3.
What are the key properties of 1-N,6-N-bis[2,3-bis(2,4-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
1-N,6-N-bis[2,3-bis(2,4-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 989.27 g/mol, XLogP of 20.94, 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[2,3-bis(2,4-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 59357972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).