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

C50H42F6N2O2 — CID 58050681

IUPAC6-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)-1-N,1-N-bis[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(C(C)C)c3ccc4c(N(c5ccc(OC(F)(F)F)cc5)c5ccc(OC(F)(F)F)cc5)cc(C(C)C)c5ccc2c3c54)cc1
InChIInChI=1S/C50H42F6N2O2/c1-29(2)43-27-45(57(33-11-7-31(5)8-12-33)34-13-9-32(6)10-14-34)41-25-23-40-44(30(3)4)28-46(42-26-24-39(43)47(41)48(40)42)58(35-15-19-37(20-16-35)59-49(51,52)53)36-17-21-38(22-18-36)60-50(54,55)56/h7-30H,1-6H3
InChIKeyHTAZHBNWKWXRGG-UHFFFAOYSA-N
MW816.89 g/mol
LogP16.18
Rot. Bonds10

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

6-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)-1-N,1-N-bis[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine (PubChem CID 58050681) has the molecular formula C50H42F6N2O2 and a molecular weight of 816.89 g/mol. Its IUPAC name is 6-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)-1-N,1-N-bis[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine.

Molecular Properties

Compound Name6-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)-1-N,1-N-bis[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine
PubChem CID58050681
Molecular FormulaC50H42F6N2O2
Molecular Weight816.89 g/mol
Exact Mass816.32
IUPAC Name6-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)-1-N,1-N-bis[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(C(C)C)c3ccc4c(N(c5ccc(OC(F)(F)F)cc5)c5ccc(OC(F)(F)F)cc5)cc(C(C)C)c5ccc2c3c54)cc1
InChIInChI=1S/C50H42F6N2O2/c1-29(2)43-27-45(57(33-11-7-31(5)8-12-33)34-13-9-32(6)10-14-34)41-25-23-40-44(30(3)4)28-46(42-26-24-39(43)47(41)48(40)42)58(35-15-19-37(20-16-35)59-49(51,52)53)36-17-21-38(22-18-36)60-50(54,55)56/h7-30H,1-6H3
InChIKeyHTAZHBNWKWXRGG-UHFFFAOYSA-N
XLogP16.18
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.89
LogP ≤ 516.18
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 6-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)-1-N,1-N-bis[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine?
The IUPAC name of 6-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)-1-N,1-N-bis[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine (CID 58050681) is 6-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)-1-N,1-N-bis[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine.
What is the SMILES notation for 6-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)-1-N,1-N-bis[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine?
The canonical SMILES for 6-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)-1-N,1-N-bis[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine is Cc1ccc(N(c2ccc(C)cc2)c2cc(C(C)C)c3ccc4c(N(c5ccc(OC(F)(F)F)cc5)c5ccc(OC(F)(F)F)cc5)cc(C(C)C)c5ccc2c3c54)cc1.
What is the InChIKey of 6-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)-1-N,1-N-bis[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine?
The InChIKey is HTAZHBNWKWXRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42F6N2O2/c1-29(2)43-27-45(57(33-11-7-31(5)8-12-33)34-13-9-32(6)10-14-34)41-25-23-40-44(30(3)4)28-46(42-26-24-39(43)47(41)48(40)42)58(35-15-19-37(20-16-35)59-49(51,52)53)36-17-21-38(22-18-36)60-50(54,55)56/h7-30H,1-6H3.
What are the key properties of 6-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)-1-N,1-N-bis[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine?
6-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)-1-N,1-N-bis[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine has a molecular weight of 816.89 g/mol, XLogP of 16.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)-1-N,1-N-bis[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine is sourced from PubChem (CID 58050681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).