1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;2,3-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

C128H84F4N4 — CID 87442690

IUPAC1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;2,3-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1-c1c(Nc2ccccc2)c2ccc3ccc(Nc4ccccc4)c4ccc(c1-c1c(F)cc(-c5ccccc5)cc1-c1ccccc1)c2c34.Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)ccc4ccc1c2c43
InChIInChI=1S/2C64H42F2N2/c65-57-41-49(43-19-7-1-8-20-43)39-55(45-23-11-3-12-24-45)63(57)67(51-27-15-5-16-28-51)59-37-33-47-32-36-54-60(38-34-48-31-35-53(59)61(47)62(48)54)68(52-29-17-6-18-30-52)64-56(46-25-13-4-14-26-46)40-50(42-58(64)66)44-21-9-2-10-22-44;65-55-39-46(41-19-7-1-8-20-41)37-53(43-23-11-3-12-24-43)60(55)62-51-35-34-50-57(67-48-27-15-5-16-28-48)36-32-45-31-33-52(59(51)58(45)50)64(68-49-29-17-6-18-30-49)63(62)61-54(44-25-13-4-14-26-44)38-47(40-56(61)66)42-21-9-2-10-22-42/h1-42H;1-40,67-68H
InChIKeyGBNXUOMRJIRFPE-UHFFFAOYSA-N
MW1754.10 g/mol
LogP36.82
Rot. Bonds20

About 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;2,3-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;2,3-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 87442690) has the molecular formula C128H84F4N4 and a molecular weight of 1754.10 g/mol. Its IUPAC name is 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;2,3-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;2,3-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID87442690
Molecular FormulaC128H84F4N4
Molecular Weight1754.10 g/mol
Exact Mass1752.66
IUPAC Name1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;2,3-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1-c1c(Nc2ccccc2)c2ccc3ccc(Nc4ccccc4)c4ccc(c1-c1c(F)cc(-c5ccccc5)cc1-c1ccccc1)c2c34.Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)ccc4ccc1c2c43
InChIInChI=1S/2C64H42F2N2/c65-57-41-49(43-19-7-1-8-20-43)39-55(45-23-11-3-12-24-45)63(57)67(51-27-15-5-16-28-51)59-37-33-47-32-36-54-60(38-34-48-31-35-53(59)61(47)62(48)54)68(52-29-17-6-18-30-52)64-56(46-25-13-4-14-26-46)40-50(42-58(64)66)44-21-9-2-10-22-44;65-55-39-46(41-19-7-1-8-20-41)37-53(43-23-11-3-12-24-43)60(55)62-51-35-34-50-57(67-48-27-15-5-16-28-48)36-32-45-31-33-52(59(51)58(45)50)64(68-49-29-17-6-18-30-49)63(62)61-54(44-25-13-4-14-26-44)38-47(40-56(61)66)42-21-9-2-10-22-42/h1-42H;1-40,67-68H
InChIKeyGBNXUOMRJIRFPE-UHFFFAOYSA-N
XLogP36.82
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001754.10
LogP ≤ 536.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;2,3-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine with MolForge

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Related Compounds

CID 159830028
CID 159830028
1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N-(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine
CID 90264158
6-bromo-N,N-bis(2-fluorophenyl)pyren-1-amine;6-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N-bis(2-fluorophenyl)-6-N-phenylpyrene-1,6-diamine;2-fluoro-N,4,6-triphenylaniline
CID 160770294
8-N-(2-fluoro-4,6-diphenylphenyl)-1-N,1-N,8-N-triphenylbenzo[l]pyrene-1,8-diamine
CID 118581645
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-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 88598762
1-N,6-N-bis[2,4-bis(3-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59357618
1-N,6-N-bis(2,4-dimethylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine
CID 59357994
1-N,6-N-bis[2,4-difluoro-6-(3-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099255
1-N,6-N-bis[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine
CID 59357645
1-N,6-N-bis(2-tert-butylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine;1-N,6-N-bis(3-tert-butylphenyl)-1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,6-diamine
CID 158390523
1-N,6-N-bis[2,5-difluoro-4-(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099310

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;2,3-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;2,3-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (CID 87442690) is 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;2,3-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;2,3-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;2,3-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1-c1c(Nc2ccccc2)c2ccc3ccc(Nc4ccccc4)c4ccc(c1-c1c(F)cc(-c5ccccc5)cc1-c1ccccc1)c2c34.Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)ccc4ccc1c2c43.
What is the InChIKey of 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;2,3-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is GBNXUOMRJIRFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C64H42F2N2/c65-57-41-49(43-19-7-1-8-20-43)39-55(45-23-11-3-12-24-45)63(57)67(51-27-15-5-16-28-51)59-37-33-47-32-36-54-60(38-34-48-31-35-53(59)61(47)62(48)54)68(52-29-17-6-18-30-52)64-56(46-25-13-4-14-26-46)40-50(42-58(64)66)44-21-9-2-10-22-44;65-55-39-46(41-19-7-1-8-20-41)37-53(43-23-11-3-12-24-43)60(55)62-51-35-34-50-57(67-48-27-15-5-16-28-48)36-32-45-31-33-52(59(51)58(45)50)64(68-49-29-17-6-18-30-49)63(62)61-54(44-25-13-4-14-26-44)38-47(40-56(61)66)42-21-9-2-10-22-42/h1-42H;1-40,67-68H.
What are the key properties of 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;2,3-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?
1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;2,3-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 1754.10 g/mol, XLogP of 36.82, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;2,3-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 87442690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).