2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-fluorophenyl]-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine

C56H47F5N2 — CID 141477277

IUPAC2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-fluorophenyl]-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine
SMILESCC(C)c1cccc(C(C)C)c1NC1c2cccc3cccc(c23)C1Nc1c(C(c2ccc(F)cc2)c2ccc(F)cc2)cc(F)cc1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C56H47F5N2/c1-32(2)44-10-7-11-45(33(3)4)53(44)62-55-46-12-5-8-34-9-6-13-47(52(34)46)56(55)63-54-48(50(35-14-22-39(57)23-15-35)36-16-24-40(58)25-17-36)30-43(61)31-49(54)51(37-18-26-41(59)27-19-37)38-20-28-42(60)29-21-38/h5-33,50-51,55-56,62-63H,1-4H3
InChIKeyQGTJRMIZWGMRBA-UHFFFAOYSA-N
MW843.00 g/mol
LogP15.46
Rot. Bonds12

About 2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-fluorophenyl]-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine

2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-fluorophenyl]-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine (PubChem CID 141477277) has the molecular formula C56H47F5N2 and a molecular weight of 843.00 g/mol. Its IUPAC name is 2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-fluorophenyl]-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-fluorophenyl]-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine
PubChem CID141477277
Molecular FormulaC56H47F5N2
Molecular Weight843.00 g/mol
Exact Mass842.37
IUPAC Name2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-fluorophenyl]-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine
SMILESCC(C)c1cccc(C(C)C)c1NC1c2cccc3cccc(c23)C1Nc1c(C(c2ccc(F)cc2)c2ccc(F)cc2)cc(F)cc1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C56H47F5N2/c1-32(2)44-10-7-11-45(33(3)4)53(44)62-55-46-12-5-8-34-9-6-13-47(52(34)46)56(55)63-54-48(50(35-14-22-39(57)23-15-35)36-16-24-40(58)25-17-36)30-43(61)31-49(54)51(37-18-26-41(59)27-19-37)38-20-28-42(60)29-21-38/h5-33,50-51,55-56,62-63H,1-4H3
InChIKeyQGTJRMIZWGMRBA-UHFFFAOYSA-N
XLogP15.46
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.00
LogP ≤ 515.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-fluorophenyl)methyl]-4-fluorophenyl]-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine?
The IUPAC name of 2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-fluorophenyl]-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine (CID 141477277) is 2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-fluorophenyl]-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine.
What is the SMILES notation for 2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-fluorophenyl]-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine?
The canonical SMILES for 2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-fluorophenyl]-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine is CC(C)c1cccc(C(C)C)c1NC1c2cccc3cccc(c23)C1Nc1c(C(c2ccc(F)cc2)c2ccc(F)cc2)cc(F)cc1C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-fluorophenyl]-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine?
The InChIKey is QGTJRMIZWGMRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H47F5N2/c1-32(2)44-10-7-11-45(33(3)4)53(44)62-55-46-12-5-8-34-9-6-13-47(52(34)46)56(55)63-54-48(50(35-14-22-39(57)23-15-35)36-16-24-40(58)25-17-36)30-43(61)31-49(54)51(37-18-26-41(59)27-19-37)38-20-28-42(60)29-21-38/h5-33,50-51,55-56,62-63H,1-4H3.
What are the key properties of 2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-fluorophenyl]-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine?
2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-fluorophenyl]-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine has a molecular weight of 843.00 g/mol, XLogP of 15.46, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2,6-bis[bis(4-fluorophenyl)methyl]-4-fluorophenyl]-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine is sourced from PubChem (CID 141477277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).