1-N,6-N-bis(4-deuteriophenyl)-1-N,6-N-bis(2,3,4,5,6-pentafluorophenyl)pyrene-1,6-diamine

C40H18F10N2 — CID 59222048

IUPAC1-N,6-N-bis(4-deuteriophenyl)-1-N,6-N-bis(2,3,4,5,6-pentafluorophenyl)pyrene-1,6-diamine
SMILES[2H]c1ccc(N(c2c(F)c(F)c(F)c(F)c2F)c2ccc3ccc4c(N(c5ccc([2H])cc5)c5c(F)c(F)c(F)c(F)c5F)ccc5ccc2c3c54)cc1
InChIInChI=1S/C40H18F10N2/c41-29-31(43)35(47)39(36(48)32(29)44)51(21-7-3-1-4-8-21)25-17-13-19-12-16-24-26(18-14-20-11-15-23(25)27(19)28(20)24)52(22-9-5-2-6-10-22)40-37(49)33(45)30(42)34(46)38(40)50/h1-18H/i1D,2D
InChIKeyDJFIGEGMAZGANU-QDNHWIQGSA-N
MW718.59 g/mol
LogP12.91
Rot. Bonds6

About 1-N,6-N-bis(4-deuteriophenyl)-1-N,6-N-bis(2,3,4,5,6-pentafluorophenyl)pyrene-1,6-diamine

1-N,6-N-bis(4-deuteriophenyl)-1-N,6-N-bis(2,3,4,5,6-pentafluorophenyl)pyrene-1,6-diamine (PubChem CID 59222048) has the molecular formula C40H18F10N2 and a molecular weight of 718.59 g/mol. Its IUPAC name is 1-N,6-N-bis(4-deuteriophenyl)-1-N,6-N-bis(2,3,4,5,6-pentafluorophenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(4-deuteriophenyl)-1-N,6-N-bis(2,3,4,5,6-pentafluorophenyl)pyrene-1,6-diamine
PubChem CID59222048
Molecular FormulaC40H18F10N2
Molecular Weight718.59 g/mol
Exact Mass718.14
IUPAC Name1-N,6-N-bis(4-deuteriophenyl)-1-N,6-N-bis(2,3,4,5,6-pentafluorophenyl)pyrene-1,6-diamine
SMILES[2H]c1ccc(N(c2c(F)c(F)c(F)c(F)c2F)c2ccc3ccc4c(N(c5ccc([2H])cc5)c5c(F)c(F)c(F)c(F)c5F)ccc5ccc2c3c54)cc1
InChIInChI=1S/C40H18F10N2/c41-29-31(43)35(47)39(36(48)32(29)44)51(21-7-3-1-4-8-21)25-17-13-19-12-16-24-26(18-14-20-11-15-23(25)27(19)28(20)24)52(22-9-5-2-6-10-22)40-37(49)33(45)30(42)34(46)38(40)50/h1-18H/i1D,2D
InChIKeyDJFIGEGMAZGANU-QDNHWIQGSA-N
XLogP12.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.59
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
1-N,6-N-bis[2-fluoro-3,6-bis(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59357746
1-N,6-N-bis[2-fluoro-3,6-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59357660
1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 88598762
1-N,6-N-bis(3-fluorophenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
CID 59222089
CID 159830028
CID 159830028
1-N,6-N-bis(2,6-difluoro-4-phenylphenyl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine
CID 58099460
1-N,6-N-bis(2,6-diethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 134169489
1-N,6-N-bis[3,6-bis(2-tert-butylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
CID 59358108
1-N,6-N-bis[3,6-bis(3-tert-butylphenyl)-2-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59357808
1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)-1-N,6-N-bis[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine
CID 59222073
1-N,6-N-bis[2,4-difluoro-6-(3-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099255

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(4-deuteriophenyl)-1-N,6-N-bis(2,3,4,5,6-pentafluorophenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(4-deuteriophenyl)-1-N,6-N-bis(2,3,4,5,6-pentafluorophenyl)pyrene-1,6-diamine (CID 59222048) is 1-N,6-N-bis(4-deuteriophenyl)-1-N,6-N-bis(2,3,4,5,6-pentafluorophenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(4-deuteriophenyl)-1-N,6-N-bis(2,3,4,5,6-pentafluorophenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(4-deuteriophenyl)-1-N,6-N-bis(2,3,4,5,6-pentafluorophenyl)pyrene-1,6-diamine is [2H]c1ccc(N(c2c(F)c(F)c(F)c(F)c2F)c2ccc3ccc4c(N(c5ccc([2H])cc5)c5c(F)c(F)c(F)c(F)c5F)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N,6-N-bis(4-deuteriophenyl)-1-N,6-N-bis(2,3,4,5,6-pentafluorophenyl)pyrene-1,6-diamine?
The InChIKey is DJFIGEGMAZGANU-QDNHWIQGSA-N. The full InChI is InChI=1S/C40H18F10N2/c41-29-31(43)35(47)39(36(48)32(29)44)51(21-7-3-1-4-8-21)25-17-13-19-12-16-24-26(18-14-20-11-15-23(25)27(19)28(20)24)52(22-9-5-2-6-10-22)40-37(49)33(45)30(42)34(46)38(40)50/h1-18H/i1D,2D.
What are the key properties of 1-N,6-N-bis(4-deuteriophenyl)-1-N,6-N-bis(2,3,4,5,6-pentafluorophenyl)pyrene-1,6-diamine?
1-N,6-N-bis(4-deuteriophenyl)-1-N,6-N-bis(2,3,4,5,6-pentafluorophenyl)pyrene-1,6-diamine has a molecular weight of 718.59 g/mol, XLogP of 12.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis(4-deuteriophenyl)-1-N,6-N-bis(2,3,4,5,6-pentafluorophenyl)pyrene-1,6-diamine is sourced from PubChem (CID 59222048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).