1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine

C60H42F6N2O2 — CID 87618131

IUPAC1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine
SMILESCC(C)c1cc(N(c2ccc(C(F)(F)F)cc2)c2cccc3c2oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4ccc(C(F)(F)F)cc4)c4cccc5c4oc4ccccc45)c4ccc1c2c34
InChIInChI=1S/C60H42F6N2O2/c1-33(2)47-31-51(67(37-23-19-35(20-24-37)59(61,62)63)49-15-9-13-43-39-11-5-7-17-53(39)69-57(43)49)45-30-28-42-48(34(3)4)32-52(46-29-27-41(47)55(45)56(42)46)68(38-25-21-36(22-26-38)60(64,65)66)50-16-10-14-44-40-12-6-8-18-54(40)70-58(44)50/h5-34H,1-4H3
InChIKeyIACOLDWKOCYKSR-UHFFFAOYSA-N
MW937.00 g/mol
LogP19.61
Rot. Bonds8

About 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine

1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine (PubChem CID 87618131) has the molecular formula C60H42F6N2O2 and a molecular weight of 937.00 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine
PubChem CID87618131
Molecular FormulaC60H42F6N2O2
Molecular Weight937.00 g/mol
Exact Mass936.32
IUPAC Name1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine
SMILESCC(C)c1cc(N(c2ccc(C(F)(F)F)cc2)c2cccc3c2oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4ccc(C(F)(F)F)cc4)c4cccc5c4oc4ccccc45)c4ccc1c2c34
InChIInChI=1S/C60H42F6N2O2/c1-33(2)47-31-51(67(37-23-19-35(20-24-37)59(61,62)63)49-15-9-13-43-39-11-5-7-17-53(39)69-57(43)49)45-30-28-42-48(34(3)4)32-52(46-29-27-41(47)55(45)56(42)46)68(38-25-21-36(22-26-38)60(64,65)66)50-16-10-14-44-40-12-6-8-18-54(40)70-58(44)50/h5-34H,1-4H3
InChIKeyIACOLDWKOCYKSR-UHFFFAOYSA-N
XLogP19.61
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.00
LogP ≤ 519.61
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)-3,8-di(propan-2-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)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine (CID 87618131) is 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-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)-3,8-di(propan-2-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)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine is CC(C)c1cc(N(c2ccc(C(F)(F)F)cc2)c2cccc3c2oc2ccccc23)c2ccc3c(C(C)C)cc(N(c4ccc(C(F)(F)F)cc4)c4cccc5c4oc4ccccc45)c4ccc1c2c34.
What is the InChIKey of 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine?
The InChIKey is IACOLDWKOCYKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42F6N2O2/c1-33(2)47-31-51(67(37-23-19-35(20-24-37)59(61,62)63)49-15-9-13-43-39-11-5-7-17-53(39)69-57(43)49)45-30-28-42-48(34(3)4)32-52(46-29-27-41(47)55(45)56(42)46)68(38-25-21-36(22-26-38)60(64,65)66)50-16-10-14-44-40-12-6-8-18-54(40)70-58(44)50/h5-34H,1-4H3.
What are the key properties of 1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine?
1-N,6-N-di(dibenzofuran-4-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine has a molecular weight of 937.00 g/mol, XLogP of 19.61, 8 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)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine is sourced from PubChem (CID 87618131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).