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

C60H45F3N2O2 — CID 88598814

IUPAC1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine
SMILESCc1ccc(N(c2cc(C(C)C)c3ccc4c(N(c5ccc(C(F)(F)F)cc5)c5cccc6c5oc5ccccc56)cc(C(C)C)c5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C60H45F3N2O2/c1-34(2)48-32-52(64(38-24-20-36(5)21-25-38)50-16-10-14-44-40-12-6-8-18-54(40)66-58(44)50)46-30-28-43-49(35(3)4)33-53(47-31-29-42(48)56(46)57(43)47)65(39-26-22-37(23-27-39)60(61,62)63)51-17-11-15-45-41-13-7-9-19-55(41)67-59(45)51/h6-35H,1-5H3
InChIKeyZXBPFJZOEKYLPP-UHFFFAOYSA-N
MW883.03 g/mol
LogP18.90
Rot. Bonds8

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

1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine (PubChem CID 88598814) has the molecular formula C60H45F3N2O2 and a molecular weight of 883.03 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine
PubChem CID88598814
Molecular FormulaC60H45F3N2O2
Molecular Weight883.03 g/mol
Exact Mass882.34
IUPAC Name1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine
SMILESCc1ccc(N(c2cc(C(C)C)c3ccc4c(N(c5ccc(C(F)(F)F)cc5)c5cccc6c5oc5ccccc56)cc(C(C)C)c5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C60H45F3N2O2/c1-34(2)48-32-52(64(38-24-20-36(5)21-25-38)50-16-10-14-44-40-12-6-8-18-54(40)66-58(44)50)46-30-28-43-49(35(3)4)33-53(47-31-29-42(48)56(46)57(43)47)65(39-26-22-37(23-27-39)60(61,62)63)51-17-11-15-45-41-13-7-9-19-55(41)67-59(45)51/h6-35H,1-5H3
InChIKeyZXBPFJZOEKYLPP-UHFFFAOYSA-N
XLogP18.90
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.03
LogP ≤ 518.90
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)-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine (CID 88598814) is 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine is Cc1ccc(N(c2cc(C(C)C)c3ccc4c(N(c5ccc(C(F)(F)F)cc5)c5cccc6c5oc5ccccc56)cc(C(C)C)c5ccc2c3c54)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine?
The InChIKey is ZXBPFJZOEKYLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45F3N2O2/c1-34(2)48-32-52(64(38-24-20-36(5)21-25-38)50-16-10-14-44-40-12-6-8-18-54(40)66-58(44)50)46-30-28-43-49(35(3)4)33-53(47-31-29-42(48)56(46)57(43)47)65(39-26-22-37(23-27-39)60(61,62)63)51-17-11-15-45-41-13-7-9-19-55(41)67-59(45)51/h6-35H,1-5H3.
What are the key properties of 1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine?
1-N,6-N-di(dibenzofuran-4-yl)-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine has a molecular weight of 883.03 g/mol, XLogP of 18.90, 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)-6-N-(4-methylphenyl)-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine is sourced from PubChem (CID 88598814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).