1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine

C54H30F6N2O2 — CID 87619552

IUPAC1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine
SMILESFC(F)(F)c1ccc(N(c2ccc3ccc4c(N(c5ccc(C(F)(F)F)cc5)c5cccc6c5oc5ccccc56)ccc5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C54H30F6N2O2/c55-53(56,57)33-19-23-35(24-20-33)61(45-11-5-9-39-37-7-1-3-13-47(37)63-51(39)45)43-29-17-31-16-28-42-44(30-18-32-15-27-41(43)49(31)50(32)42)62(36-25-21-34(22-26-36)54(58,59)60)46-12-6-10-40-38-8-2-4-14-48(38)64-52(40)46/h1-30H
InChIKeyCCGOAXZFABLYRK-UHFFFAOYSA-N
MW852.83 g/mol
LogP17.36
Rot. Bonds6

About 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine

1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine (PubChem CID 87619552) has the molecular formula C54H30F6N2O2 and a molecular weight of 852.83 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine
PubChem CID87619552
Molecular FormulaC54H30F6N2O2
Molecular Weight852.83 g/mol
Exact Mass852.22
IUPAC Name1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine
SMILESFC(F)(F)c1ccc(N(c2ccc3ccc4c(N(c5ccc(C(F)(F)F)cc5)c5cccc6c5oc5ccccc56)ccc5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C54H30F6N2O2/c55-53(56,57)33-19-23-35(24-20-33)61(45-11-5-9-39-37-7-1-3-13-47(37)63-51(39)45)43-29-17-31-16-28-42-44(30-18-32-15-27-41(43)49(31)50(32)42)62(36-25-21-34(22-26-36)54(58,59)60)46-12-6-10-40-38-8-2-4-14-48(38)64-52(40)46/h1-30H
InChIKeyCCGOAXZFABLYRK-UHFFFAOYSA-N
XLogP17.36
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.83
LogP ≤ 517.36
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,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine (CID 87619552) is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine is FC(F)(F)c1ccc(N(c2ccc3ccc4c(N(c5ccc(C(F)(F)F)cc5)c5cccc6c5oc5ccccc56)ccc5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine?
The InChIKey is CCGOAXZFABLYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30F6N2O2/c55-53(56,57)33-19-23-35(24-20-33)61(45-11-5-9-39-37-7-1-3-13-47(37)63-51(39)45)43-29-17-31-16-28-42-44(30-18-32-15-27-41(43)49(31)50(32)42)62(36-25-21-34(22-26-36)54(58,59)60)46-12-6-10-40-38-8-2-4-14-48(38)64-52(40)46/h1-30H.
What are the key properties of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine?
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine has a molecular weight of 852.83 g/mol, XLogP of 17.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine is sourced from PubChem (CID 87619552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).