2-N-[2,6-bis[bis(4-methoxyphenyl)methyl]-4-(trifluoromethyl)phenyl]-1-N-(2,6-diethylphenyl)-1,2-dihydroacenaphthylene-1,2-diamine

C59H55F3N2O4 — CID 169086609

IUPAC2-N-[2,6-bis[bis(4-methoxyphenyl)methyl]-4-(trifluoromethyl)phenyl]-1-N-(2,6-diethylphenyl)-1,2-dihydroacenaphthylene-1,2-diamine
SMILESCCc1cccc(CC)c1NC1c2cccc3cccc(c23)C1Nc1c(C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc(C(F)(F)F)cc1C(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C59H55F3N2O4/c1-7-36-12-9-13-37(8-2)55(36)63-57-48-16-10-14-38-15-11-17-49(54(38)48)58(57)64-56-50(52(39-18-26-44(65-3)27-19-39)40-20-28-45(66-4)29-21-40)34-43(59(60,61)62)35-51(56)53(41-22-30-46(67-5)31-23-41)42-24-32-47(68-6)33-25-42/h9-35,52-53,57-58,63-64H,7-8H2,1-6H3
InChIKeyIPUHPYPTKNZULX-UHFFFAOYSA-N
MW913.09 g/mol
LogP14.70
Rot. Bonds16

About 2-N-[2,6-bis[bis(4-methoxyphenyl)methyl]-4-(trifluoromethyl)phenyl]-1-N-(2,6-diethylphenyl)-1,2-dihydroacenaphthylene-1,2-diamine

2-N-[2,6-bis[bis(4-methoxyphenyl)methyl]-4-(trifluoromethyl)phenyl]-1-N-(2,6-diethylphenyl)-1,2-dihydroacenaphthylene-1,2-diamine (PubChem CID 169086609) has the molecular formula C59H55F3N2O4 and a molecular weight of 913.09 g/mol. Its IUPAC name is 2-N-[2,6-bis[bis(4-methoxyphenyl)methyl]-4-(trifluoromethyl)phenyl]-1-N-(2,6-diethylphenyl)-1,2-dihydroacenaphthylene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2,6-bis[bis(4-methoxyphenyl)methyl]-4-(trifluoromethyl)phenyl]-1-N-(2,6-diethylphenyl)-1,2-dihydroacenaphthylene-1,2-diamine
PubChem CID169086609
Molecular FormulaC59H55F3N2O4
Molecular Weight913.09 g/mol
Exact Mass912.41
IUPAC Name2-N-[2,6-bis[bis(4-methoxyphenyl)methyl]-4-(trifluoromethyl)phenyl]-1-N-(2,6-diethylphenyl)-1,2-dihydroacenaphthylene-1,2-diamine
SMILESCCc1cccc(CC)c1NC1c2cccc3cccc(c23)C1Nc1c(C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc(C(F)(F)F)cc1C(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C59H55F3N2O4/c1-7-36-12-9-13-37(8-2)55(36)63-57-48-16-10-14-38-15-11-17-49(54(38)48)58(57)64-56-50(52(39-18-26-44(65-3)27-19-39)40-20-28-45(66-4)29-21-40)34-43(59(60,61)62)35-51(56)53(41-22-30-46(67-5)31-23-41)42-24-32-47(68-6)33-25-42/h9-35,52-53,57-58,63-64H,7-8H2,1-6H3
InChIKeyIPUHPYPTKNZULX-UHFFFAOYSA-N
XLogP14.70
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.09
LogP ≤ 514.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2,6-bis[bis(4-methoxyphenyl)methyl]-4-(trifluoromethyl)phenyl]-1-N-(2,6-diethylphenyl)-1,2-dihydroacenaphthylene-1,2-diamine?
The IUPAC name of 2-N-[2,6-bis[bis(4-methoxyphenyl)methyl]-4-(trifluoromethyl)phenyl]-1-N-(2,6-diethylphenyl)-1,2-dihydroacenaphthylene-1,2-diamine (CID 169086609) is 2-N-[2,6-bis[bis(4-methoxyphenyl)methyl]-4-(trifluoromethyl)phenyl]-1-N-(2,6-diethylphenyl)-1,2-dihydroacenaphthylene-1,2-diamine.
What is the SMILES notation for 2-N-[2,6-bis[bis(4-methoxyphenyl)methyl]-4-(trifluoromethyl)phenyl]-1-N-(2,6-diethylphenyl)-1,2-dihydroacenaphthylene-1,2-diamine?
The canonical SMILES for 2-N-[2,6-bis[bis(4-methoxyphenyl)methyl]-4-(trifluoromethyl)phenyl]-1-N-(2,6-diethylphenyl)-1,2-dihydroacenaphthylene-1,2-diamine is CCc1cccc(CC)c1NC1c2cccc3cccc(c23)C1Nc1c(C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc(C(F)(F)F)cc1C(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 2-N-[2,6-bis[bis(4-methoxyphenyl)methyl]-4-(trifluoromethyl)phenyl]-1-N-(2,6-diethylphenyl)-1,2-dihydroacenaphthylene-1,2-diamine?
The InChIKey is IPUHPYPTKNZULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H55F3N2O4/c1-7-36-12-9-13-37(8-2)55(36)63-57-48-16-10-14-38-15-11-17-49(54(38)48)58(57)64-56-50(52(39-18-26-44(65-3)27-19-39)40-20-28-45(66-4)29-21-40)34-43(59(60,61)62)35-51(56)53(41-22-30-46(67-5)31-23-41)42-24-32-47(68-6)33-25-42/h9-35,52-53,57-58,63-64H,7-8H2,1-6H3.
What are the key properties of 2-N-[2,6-bis[bis(4-methoxyphenyl)methyl]-4-(trifluoromethyl)phenyl]-1-N-(2,6-diethylphenyl)-1,2-dihydroacenaphthylene-1,2-diamine?
2-N-[2,6-bis[bis(4-methoxyphenyl)methyl]-4-(trifluoromethyl)phenyl]-1-N-(2,6-diethylphenyl)-1,2-dihydroacenaphthylene-1,2-diamine has a molecular weight of 913.09 g/mol, XLogP of 14.70, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2,6-bis[bis(4-methoxyphenyl)methyl]-4-(trifluoromethyl)phenyl]-1-N-(2,6-diethylphenyl)-1,2-dihydroacenaphthylene-1,2-diamine is sourced from PubChem (CID 169086609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).