1-N,6-N-bis[2,5-difluoro-4-(2-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2,5-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

C106H60F16N4 — CID 160720782

IUPAC1-N,6-N-bis[2,5-difluoro-4-(2-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2,5-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESFc1cc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cc(F)c(-c6ccc(C(F)(F)F)cc6)cc5F)ccc5ccc2c3c54)c(F)cc1-c1ccc(C(F)(F)F)cc1.Fc1ccccc1-c1cc(F)c(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cc(F)c(-c6ccccc6F)cc5F)ccc5ccc2c3c54)cc1F
InChIInChI=1S/C54H30F10N2.C52H30F6N2/c55-43-29-49(45(57)27-41(43)31-11-19-35(20-12-31)53(59,60)61)65(37-7-3-1-4-8-37)47-25-17-33-16-24-40-48(26-18-34-15-23-39(47)51(33)52(34)40)66(38-9-5-2-6-10-38)50-30-44(56)42(28-46(50)58)32-13-21-36(22-14-32)54(62,63)64;53-41-17-9-7-15-35(41)39-27-45(57)49(29-43(39)55)59(33-11-3-1-4-12-33)47-25-21-31-20-24-38-48(26-22-32-19-23-37(47)51(31)52(32)38)60(34-13-5-2-6-14-34)50-30-44(56)40(28-46(50)58)36-16-8-10-18-42(36)54/h1-30H;1-30H
InChIKeyRTBOOYOLMOWFGQ-UHFFFAOYSA-N
MW1693.64 g/mol
LogP33.14
Rot. Bonds16

About 1-N,6-N-bis[2,5-difluoro-4-(2-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2,5-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-bis[2,5-difluoro-4-(2-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2,5-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 160720782) has the molecular formula C106H60F16N4 and a molecular weight of 1693.64 g/mol. Its IUPAC name is 1-N,6-N-bis[2,5-difluoro-4-(2-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2,5-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[2,5-difluoro-4-(2-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2,5-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID160720782
Molecular FormulaC106H60F16N4
Molecular Weight1693.64 g/mol
Exact Mass1692.46
IUPAC Name1-N,6-N-bis[2,5-difluoro-4-(2-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2,5-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESFc1cc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cc(F)c(-c6ccc(C(F)(F)F)cc6)cc5F)ccc5ccc2c3c54)c(F)cc1-c1ccc(C(F)(F)F)cc1.Fc1ccccc1-c1cc(F)c(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cc(F)c(-c6ccccc6F)cc5F)ccc5ccc2c3c54)cc1F
InChIInChI=1S/C54H30F10N2.C52H30F6N2/c55-43-29-49(45(57)27-41(43)31-11-19-35(20-12-31)53(59,60)61)65(37-7-3-1-4-8-37)47-25-17-33-16-24-40-48(26-18-34-15-23-39(47)51(33)52(34)40)66(38-9-5-2-6-10-38)50-30-44(56)42(28-46(50)58)32-13-21-36(22-14-32)54(62,63)64;53-41-17-9-7-15-35(41)39-27-45(57)49(29-43(39)55)59(33-11-3-1-4-12-33)47-25-21-31-20-24-38-48(26-22-32-19-23-37(47)51(31)52(32)38)60(34-13-5-2-6-14-34)50-30-44(56)40(28-46(50)58)36-16-8-10-18-42(36)54/h1-30H;1-30H
InChIKeyRTBOOYOLMOWFGQ-UHFFFAOYSA-N
XLogP33.14
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001693.64
LogP ≤ 533.14
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[2,5-difluoro-4-(2-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2,5-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N,6-N-bis[2,5-difluoro-4-(4-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099310
1-N,6-N-bis[2,5-difluoro-4-(2-phenylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099400
1-N,6-N-bis[2,4-difluoro-5-(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099293
1-N,6-N-bis(2,5-difluoro-4-naphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58099474
1-N,6-N-bis[2-fluoro-4,5-bis(4-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59358004
4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(4-phenylphenyl)anilino]benzonitrile
CID 88985196
1-N,6-N-bis[2,5-difluoro-4-(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58099437
1-N,6-N-bis[2-fluoro-4,5-bis(2-methylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59357869
1-N,6-N-bis[2-fluoro-4,5-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59358012
1-N,6-N-bis[2,5-difluoro-4-(3-methylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine;1-N,6-N-bis[2,5-difluoro-4-(4-methylphenyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 162172741
1-N,6-N-bis[2,4-difluoro-5-[3-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58099431
1-N,6-N-bis(2-fluoro-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 88598762

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[2,5-difluoro-4-(2-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2,5-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[2,5-difluoro-4-(2-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2,5-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 160720782) is 1-N,6-N-bis[2,5-difluoro-4-(2-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2,5-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[2,5-difluoro-4-(2-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2,5-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[2,5-difluoro-4-(2-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2,5-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is Fc1cc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cc(F)c(-c6ccc(C(F)(F)F)cc6)cc5F)ccc5ccc2c3c54)c(F)cc1-c1ccc(C(F)(F)F)cc1.Fc1ccccc1-c1cc(F)c(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cc(F)c(-c6ccccc6F)cc5F)ccc5ccc2c3c54)cc1F.
What is the InChIKey of 1-N,6-N-bis[2,5-difluoro-4-(2-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2,5-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is RTBOOYOLMOWFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30F10N2.C52H30F6N2/c55-43-29-49(45(57)27-41(43)31-11-19-35(20-12-31)53(59,60)61)65(37-7-3-1-4-8-37)47-25-17-33-16-24-40-48(26-18-34-15-23-39(47)51(33)52(34)40)66(38-9-5-2-6-10-38)50-30-44(56)42(28-46(50)58)32-13-21-36(22-14-32)54(62,63)64;53-41-17-9-7-15-35(41)39-27-45(57)49(29-43(39)55)59(33-11-3-1-4-12-33)47-25-21-31-20-24-38-48(26-22-32-19-23-37(47)51(31)52(32)38)60(34-13-5-2-6-14-34)50-30-44(56)40(28-46(50)58)36-16-8-10-18-42(36)54/h1-30H;1-30H.
What are the key properties of 1-N,6-N-bis[2,5-difluoro-4-(2-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2,5-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
1-N,6-N-bis[2,5-difluoro-4-(2-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2,5-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 1693.64 g/mol, XLogP of 33.14, 16 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[2,5-difluoro-4-(2-fluorophenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis[2,5-difluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 160720782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).