1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-methylpyrene-1,3-diamine

C77H48F2N2O2 — CID 122578870

IUPAC1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-methylpyrene-1,3-diamine
SMILESCc1cc2ccc3c(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4oc4ccccc45)cc(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C77H48F2N2O2/c1-47-40-52-36-38-60-68(80(66-32-18-30-58-56-28-14-16-34-70(56)82-76(58)66)74-62(50-24-10-4-11-25-50)42-54(44-64(74)78)48-20-6-2-7-21-48)46-69(61-39-37-53(41-47)72(52)73(60)61)81(67-33-19-31-59-57-29-15-17-35-71(57)83-77(59)67)75-63(51-26-12-5-13-27-51)43-55(45-65(75)79)49-22-8-3-9-23-49/h2-46H,1H3
InChIKeyPYVXCIGXGULUSO-UHFFFAOYSA-N
MW1071.24 g/mol
LogP22.58
Rot. Bonds10

About 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-methylpyrene-1,3-diamine

1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-methylpyrene-1,3-diamine (PubChem CID 122578870) has the molecular formula C77H48F2N2O2 and a molecular weight of 1071.24 g/mol. Its IUPAC name is 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-methylpyrene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-methylpyrene-1,3-diamine
PubChem CID122578870
Molecular FormulaC77H48F2N2O2
Molecular Weight1071.24 g/mol
Exact Mass1070.37
IUPAC Name1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-methylpyrene-1,3-diamine
SMILESCc1cc2ccc3c(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4oc4ccccc45)cc(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34
InChIInChI=1S/C77H48F2N2O2/c1-47-40-52-36-38-60-68(80(66-32-18-30-58-56-28-14-16-34-70(56)82-76(58)66)74-62(50-24-10-4-11-25-50)42-54(44-64(74)78)48-20-6-2-7-21-48)46-69(61-39-37-53(41-47)72(52)73(60)61)81(67-33-19-31-59-57-29-15-17-35-71(57)83-77(59)67)75-63(51-26-12-5-13-27-51)43-55(45-65(75)79)49-22-8-3-9-23-49/h2-46H,1H3
InChIKeyPYVXCIGXGULUSO-UHFFFAOYSA-N
XLogP22.58
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.24
LogP ≤ 522.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-methylpyrene-1,3-diamine?
The IUPAC name of 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-methylpyrene-1,3-diamine (CID 122578870) is 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-methylpyrene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-methylpyrene-1,3-diamine?
The canonical SMILES for 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-methylpyrene-1,3-diamine is Cc1cc2ccc3c(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4oc4ccccc45)cc(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4oc4ccccc45)c4ccc(c1)c2c34.
What is the InChIKey of 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-methylpyrene-1,3-diamine?
The InChIKey is PYVXCIGXGULUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H48F2N2O2/c1-47-40-52-36-38-60-68(80(66-32-18-30-58-56-28-14-16-34-70(56)82-76(58)66)74-62(50-24-10-4-11-25-50)42-54(44-64(74)78)48-20-6-2-7-21-48)46-69(61-39-37-53(41-47)72(52)73(60)61)81(67-33-19-31-59-57-29-15-17-35-71(57)83-77(59)67)75-63(51-26-12-5-13-27-51)43-55(45-65(75)79)49-22-8-3-9-23-49/h2-46H,1H3.
What are the key properties of 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-methylpyrene-1,3-diamine?
1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-methylpyrene-1,3-diamine has a molecular weight of 1071.24 g/mol, XLogP of 22.58, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)-7-methylpyrene-1,3-diamine is sourced from PubChem (CID 122578870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).