1-N,6-N-bis[6-fluoro-2,3-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-diphenylphenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine

C132H92F4N4 — CID 159022545

IUPAC1-N,6-N-bis[6-fluoro-2,3-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-diphenylphenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
SMILES[2H]c1c([2H])c([2H])c(N(c2c(F)ccc(-c3ccccc3)c2-c2ccccc2)c2ccc3ccc4c(N(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c(F)ccc(-c6ccccc6)c5-c5ccccc5)ccc5ccc2c3c54)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(N(c2c(F)ccc(-c3ccccc3C)c2-c2ccccc2C)c2ccc3ccc4c(N(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c(F)ccc(-c6ccccc6C)c5-c5ccccc5C)ccc5ccc2c3c54)c([2H])c1[2H]
InChIInChI=1S/C68H50F2N2.C64H42F2N2/c1-43-19-11-15-27-51(43)55-37-39-59(69)67(65(55)53-29-17-13-21-45(53)3)71(49-23-7-5-8-24-49)61-41-33-47-32-36-58-62(42-34-48-31-35-57(61)63(47)64(48)58)72(50-25-9-6-10-26-50)68-60(70)40-38-56(52-28-16-12-20-44(52)2)66(68)54-30-18-14-22-46(54)4;65-55-39-37-51(43-19-7-1-8-20-43)61(45-23-11-3-12-24-45)63(55)67(49-27-15-5-16-28-49)57-41-33-47-32-36-54-58(42-34-48-31-35-53(57)59(47)60(48)54)68(50-29-17-6-18-30-50)64-56(66)40-38-52(44-21-9-2-10-22-44)62(64)46-25-13-4-14-26-46/h5-42H,1-4H3;1-42H/i5D,6D,7D,8D,9D,10D,23D,24D,25D,26D;5D,6D,15D,16D,17D,18D,27D,28D,29D,30D
InChIKeyJTWMSOQJFIMPBY-LRLBYXELSA-N
MW1830.33 g/mol
LogP38.17
Rot. Bonds20

About 1-N,6-N-bis[6-fluoro-2,3-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-diphenylphenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine

1-N,6-N-bis[6-fluoro-2,3-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-diphenylphenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine (PubChem CID 159022545) has the molecular formula C132H92F4N4 and a molecular weight of 1830.33 g/mol. Its IUPAC name is 1-N,6-N-bis[6-fluoro-2,3-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-diphenylphenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[6-fluoro-2,3-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-diphenylphenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
PubChem CID159022545
Molecular FormulaC132H92F4N4
Molecular Weight1830.33 g/mol
Exact Mass1828.85
IUPAC Name1-N,6-N-bis[6-fluoro-2,3-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-diphenylphenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
SMILES[2H]c1c([2H])c([2H])c(N(c2c(F)ccc(-c3ccccc3)c2-c2ccccc2)c2ccc3ccc4c(N(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c(F)ccc(-c6ccccc6)c5-c5ccccc5)ccc5ccc2c3c54)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(N(c2c(F)ccc(-c3ccccc3C)c2-c2ccccc2C)c2ccc3ccc4c(N(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c(F)ccc(-c6ccccc6C)c5-c5ccccc5C)ccc5ccc2c3c54)c([2H])c1[2H]
InChIInChI=1S/C68H50F2N2.C64H42F2N2/c1-43-19-11-15-27-51(43)55-37-39-59(69)67(65(55)53-29-17-13-21-45(53)3)71(49-23-7-5-8-24-49)61-41-33-47-32-36-58-62(42-34-48-31-35-57(61)63(47)64(48)58)72(50-25-9-6-10-26-50)68-60(70)40-38-56(52-28-16-12-20-44(52)2)66(68)54-30-18-14-22-46(54)4;65-55-39-37-51(43-19-7-1-8-20-43)61(45-23-11-3-12-24-45)63(55)67(49-27-15-5-16-28-49)57-41-33-47-32-36-54-58(42-34-48-31-35-53(57)59(47)60(48)54)68(50-29-17-6-18-30-50)64-56(66)40-38-52(44-21-9-2-10-22-44)62(64)46-25-13-4-14-26-46/h5-42H,1-4H3;1-42H/i5D,6D,7D,8D,9D,10D,23D,24D,25D,26D;5D,6D,15D,16D,17D,18D,27D,28D,29D,30D
InChIKeyJTWMSOQJFIMPBY-LRLBYXELSA-N
XLogP38.17
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms140
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001830.33
LogP ≤ 538.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N,6-N-bis[6-fluoro-2,3-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-diphenylphenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine with MolForge

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Related Compounds

1-N,6-N-bis[6-fluoro-2,3-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59358005
1-N,6-N-bis[2,3-bis(2,4-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59357972
1-N,6-N-bis[2,3-bis(3,5-dimethylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59357816
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[3,5-bis(2,6-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
CID 59357978
1-N-[3,4-bis(2,6-dimethylphenyl)-2-fluoro-6-methylphenyl]-6-N-[4,5-bis(2,6-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
CID 90429094
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[3,5-bis(2,3-dimethylphenyl)-2-fluorophenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
CID 59357813
1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine
CID 59358131
1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 88598762
1-N,6-N-bis(2-methyl-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129062572
1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-1-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 157391856

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[6-fluoro-2,3-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-diphenylphenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[6-fluoro-2,3-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-diphenylphenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine (CID 159022545) is 1-N,6-N-bis[6-fluoro-2,3-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-diphenylphenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[6-fluoro-2,3-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-diphenylphenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[6-fluoro-2,3-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-diphenylphenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine is [2H]c1c([2H])c([2H])c(N(c2c(F)ccc(-c3ccccc3)c2-c2ccccc2)c2ccc3ccc4c(N(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c(F)ccc(-c6ccccc6)c5-c5ccccc5)ccc5ccc2c3c54)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(N(c2c(F)ccc(-c3ccccc3C)c2-c2ccccc2C)c2ccc3ccc4c(N(c5c([2H])c([2H])c([2H])c([2H])c5[2H])c5c(F)ccc(-c6ccccc6C)c5-c5ccccc5C)ccc5ccc2c3c54)c([2H])c1[2H].
What is the InChIKey of 1-N,6-N-bis[6-fluoro-2,3-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-diphenylphenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine?
The InChIKey is JTWMSOQJFIMPBY-LRLBYXELSA-N. The full InChI is InChI=1S/C68H50F2N2.C64H42F2N2/c1-43-19-11-15-27-51(43)55-37-39-59(69)67(65(55)53-29-17-13-21-45(53)3)71(49-23-7-5-8-24-49)61-41-33-47-32-36-58-62(42-34-48-31-35-57(61)63(47)64(48)58)72(50-25-9-6-10-26-50)68-60(70)40-38-56(52-28-16-12-20-44(52)2)66(68)54-30-18-14-22-46(54)4;65-55-39-37-51(43-19-7-1-8-20-43)61(45-23-11-3-12-24-45)63(55)67(49-27-15-5-16-28-49)57-41-33-47-32-36-54-58(42-34-48-31-35-53(57)59(47)60(48)54)68(50-29-17-6-18-30-50)64-56(66)40-38-52(44-21-9-2-10-22-44)62(64)46-25-13-4-14-26-46/h5-42H,1-4H3;1-42H/i5D,6D,7D,8D,9D,10D,23D,24D,25D,26D;5D,6D,15D,16D,17D,18D,27D,28D,29D,30D.
What are the key properties of 1-N,6-N-bis[6-fluoro-2,3-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-diphenylphenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine?
1-N,6-N-bis[6-fluoro-2,3-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-diphenylphenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine has a molecular weight of 1830.33 g/mol, XLogP of 38.17, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis[6-fluoro-2,3-bis(2-methylphenyl)phenyl]-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-diphenylphenyl)-1-N,6-N-bis(2,3,4,5,6-pentadeuteriophenyl)pyrene-1,6-diamine is sourced from PubChem (CID 159022545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).