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

C48H41F3N2O — CID 58050603

IUPAC6-N-(4-methylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine
SMILESCc1ccc(N(c2ccccc2)c2cc(C(C)C)c3ccc4c(N(c5ccccc5)c5ccc(OC(F)(F)F)cc5)cc(C(C)C)c5ccc2c3c54)cc1
InChIInChI=1S/C48H41F3N2O/c1-30(2)42-28-44(52(33-12-8-6-9-13-33)35-18-16-32(5)17-19-35)40-26-24-39-43(31(3)4)29-45(41-27-25-38(42)46(40)47(39)41)53(34-14-10-7-11-15-34)36-20-22-37(23-21-36)54-48(49,50)51/h6-31H,1-5H3
InChIKeyZPSXBIFFULVOJW-UHFFFAOYSA-N
MW718.86 g/mol
LogP14.98
Rot. Bonds9

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

6-N-(4-methylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine (PubChem CID 58050603) has the molecular formula C48H41F3N2O and a molecular weight of 718.86 g/mol. Its IUPAC name is 6-N-(4-methylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine.

Molecular Properties

Compound Name6-N-(4-methylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine
PubChem CID58050603
Molecular FormulaC48H41F3N2O
Molecular Weight718.86 g/mol
Exact Mass718.32
IUPAC Name6-N-(4-methylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine
SMILESCc1ccc(N(c2ccccc2)c2cc(C(C)C)c3ccc4c(N(c5ccccc5)c5ccc(OC(F)(F)F)cc5)cc(C(C)C)c5ccc2c3c54)cc1
InChIInChI=1S/C48H41F3N2O/c1-30(2)42-28-44(52(33-12-8-6-9-13-33)35-18-16-32(5)17-19-35)40-26-24-39-43(31(3)4)29-45(41-27-25-38(42)46(40)47(39)41)53(34-14-10-7-11-15-34)36-20-22-37(23-21-36)54-48(49,50)51/h6-31H,1-5H3
InChIKeyZPSXBIFFULVOJW-UHFFFAOYSA-N
XLogP14.98
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.86
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-methylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine?
The IUPAC name of 6-N-(4-methylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine (CID 58050603) is 6-N-(4-methylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine.
What is the SMILES notation for 6-N-(4-methylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine?
The canonical SMILES for 6-N-(4-methylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine is Cc1ccc(N(c2ccccc2)c2cc(C(C)C)c3ccc4c(N(c5ccccc5)c5ccc(OC(F)(F)F)cc5)cc(C(C)C)c5ccc2c3c54)cc1.
What is the InChIKey of 6-N-(4-methylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine?
The InChIKey is ZPSXBIFFULVOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41F3N2O/c1-30(2)42-28-44(52(33-12-8-6-9-13-33)35-18-16-32(5)17-19-35)40-26-24-39-43(31(3)4)29-45(41-27-25-38(42)46(40)47(39)41)53(34-14-10-7-11-15-34)36-20-22-37(23-21-36)54-48(49,50)51/h6-31H,1-5H3.
What are the key properties of 6-N-(4-methylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine?
6-N-(4-methylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine has a molecular weight of 718.86 g/mol, XLogP of 14.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-methylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethoxy)phenyl]pyrene-1,6-diamine is sourced from PubChem (CID 58050603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).