6-N-(4-cyclohepta-1,3,6-trien-1-yl-2-fluoro-6-phenylphenyl)-1-N,6-N-di(dibenzothiophen-4-yl)-1-N-(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C83H60F2N2S2 — CID 144919429

IUPAC6-N-(4-cyclohepta-1,3,6-trien-1-yl-2-fluoro-6-phenylphenyl)-1-N,6-N-di(dibenzothiophen-4-yl)-1-N-(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
SMILESCC(C)c1cc(N(c2c(F)cc(C3=CC=CCC=C3)cc2-c2ccccc2)c2cccc3c2sc2ccccc23)c2ccc3c(C(C)C)cc(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4sc4ccccc45)c4ccc1c2c34
InChIInChI=1S/C83H60F2N2S2/c1-50(2)66-48-74(86(72-36-22-34-62-58-32-18-20-38-76(58)88-82(62)72)80-68(54-28-14-8-15-29-54)44-56(46-70(80)84)52-24-10-5-6-11-25-52)64-42-40-61-67(51(3)4)49-75(65-43-41-60(66)78(64)79(61)65)87(73-37-23-35-63-59-33-19-21-39-77(59)89-83(63)73)81-69(55-30-16-9-17-31-55)45-57(47-71(81)85)53-26-12-7-13-27-53/h5,7-51H,6H2,1-4H3
InChIKeyCYJKJBSKORBOKP-UHFFFAOYSA-N
MW1187.54 g/mol
LogP25.68
Rot. Bonds12

About 6-N-(4-cyclohepta-1,3,6-trien-1-yl-2-fluoro-6-phenylphenyl)-1-N,6-N-di(dibenzothiophen-4-yl)-1-N-(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

6-N-(4-cyclohepta-1,3,6-trien-1-yl-2-fluoro-6-phenylphenyl)-1-N,6-N-di(dibenzothiophen-4-yl)-1-N-(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 144919429) has the molecular formula C83H60F2N2S2 and a molecular weight of 1187.54 g/mol. Its IUPAC name is 6-N-(4-cyclohepta-1,3,6-trien-1-yl-2-fluoro-6-phenylphenyl)-1-N,6-N-di(dibenzothiophen-4-yl)-1-N-(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name6-N-(4-cyclohepta-1,3,6-trien-1-yl-2-fluoro-6-phenylphenyl)-1-N,6-N-di(dibenzothiophen-4-yl)-1-N-(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
PubChem CID144919429
Molecular FormulaC83H60F2N2S2
Molecular Weight1187.54 g/mol
Exact Mass1186.42
IUPAC Name6-N-(4-cyclohepta-1,3,6-trien-1-yl-2-fluoro-6-phenylphenyl)-1-N,6-N-di(dibenzothiophen-4-yl)-1-N-(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
SMILESCC(C)c1cc(N(c2c(F)cc(C3=CC=CCC=C3)cc2-c2ccccc2)c2cccc3c2sc2ccccc23)c2ccc3c(C(C)C)cc(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4sc4ccccc45)c4ccc1c2c34
InChIInChI=1S/C83H60F2N2S2/c1-50(2)66-48-74(86(72-36-22-34-62-58-32-18-20-38-76(58)88-82(62)72)80-68(54-28-14-8-15-29-54)44-56(46-70(80)84)52-24-10-5-6-11-25-52)64-42-40-61-67(51(3)4)49-75(65-43-41-60(66)78(64)79(61)65)87(73-37-23-35-63-59-33-19-21-39-77(59)89-83(63)73)81-69(55-30-16-9-17-31-55)45-57(47-71(81)85)53-26-12-7-13-27-53/h5,7-51H,6H2,1-4H3
InChIKeyCYJKJBSKORBOKP-UHFFFAOYSA-N
XLogP25.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.54
LogP ≤ 525.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-N-(4-cyclohepta-1,3,6-trien-1-yl-2-fluoro-6-phenylphenyl)-1-N,6-N-di(dibenzothiophen-4-yl)-1-N-(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine with MolForge

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Related Compounds

1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-di(dibenzothiophen-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 87618830
2-N,9-N-di(dibenzothiophen-4-yl)-14,14-dimethyl-2-N,9-N-bis(2-phenylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine
CID 130195313
6-N-dibenzofuran-4-yl-1-N-dibenzothiophen-4-yl-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 171595842
N-(2-fluoro-4,6-diphenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 121391322
7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzothiophen-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-fluoro-4,6-diphenylphenyl)pyrene-1,3-diamine
CID 159113676
9-N-(10H-cyclohepta[b][1]benzothiol-4-yl)-2-N-dibenzothiophen-4-yl-14,14-dimethyl-2-N,9-N-diphenyl-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine
CID 167067558
N-(4-phenylphenyl)-N-[2-phenyl-4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 155122859
N-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 167396867
1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062739
3,8-dicyclohexyl-1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-bis(2,6-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-4-yl)-3,8-diethyl-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-4-yl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 157329079
N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 90350977
1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-1-N-(2-tert-butylphenyl)-6-N-(2-propan-2-ylphenyl)pyrene-1,6-diamine
CID 59357765

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-cyclohepta-1,3,6-trien-1-yl-2-fluoro-6-phenylphenyl)-1-N,6-N-di(dibenzothiophen-4-yl)-1-N-(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The IUPAC name of 6-N-(4-cyclohepta-1,3,6-trien-1-yl-2-fluoro-6-phenylphenyl)-1-N,6-N-di(dibenzothiophen-4-yl)-1-N-(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 144919429) is 6-N-(4-cyclohepta-1,3,6-trien-1-yl-2-fluoro-6-phenylphenyl)-1-N,6-N-di(dibenzothiophen-4-yl)-1-N-(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.
What is the SMILES notation for 6-N-(4-cyclohepta-1,3,6-trien-1-yl-2-fluoro-6-phenylphenyl)-1-N,6-N-di(dibenzothiophen-4-yl)-1-N-(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The canonical SMILES for 6-N-(4-cyclohepta-1,3,6-trien-1-yl-2-fluoro-6-phenylphenyl)-1-N,6-N-di(dibenzothiophen-4-yl)-1-N-(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is CC(C)c1cc(N(c2c(F)cc(C3=CC=CCC=C3)cc2-c2ccccc2)c2cccc3c2sc2ccccc23)c2ccc3c(C(C)C)cc(N(c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4sc4ccccc45)c4ccc1c2c34.
What is the InChIKey of 6-N-(4-cyclohepta-1,3,6-trien-1-yl-2-fluoro-6-phenylphenyl)-1-N,6-N-di(dibenzothiophen-4-yl)-1-N-(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The InChIKey is CYJKJBSKORBOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H60F2N2S2/c1-50(2)66-48-74(86(72-36-22-34-62-58-32-18-20-38-76(58)88-82(62)72)80-68(54-28-14-8-15-29-54)44-56(46-70(80)84)52-24-10-5-6-11-25-52)64-42-40-61-67(51(3)4)49-75(65-43-41-60(66)78(64)79(61)65)87(73-37-23-35-63-59-33-19-21-39-77(59)89-83(63)73)81-69(55-30-16-9-17-31-55)45-57(47-71(81)85)53-26-12-7-13-27-53/h5,7-51H,6H2,1-4H3.
What are the key properties of 6-N-(4-cyclohepta-1,3,6-trien-1-yl-2-fluoro-6-phenylphenyl)-1-N,6-N-di(dibenzothiophen-4-yl)-1-N-(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?
6-N-(4-cyclohepta-1,3,6-trien-1-yl-2-fluoro-6-phenylphenyl)-1-N,6-N-di(dibenzothiophen-4-yl)-1-N-(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 1187.54 g/mol, XLogP of 25.68, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-cyclohepta-1,3,6-trien-1-yl-2-fluoro-6-phenylphenyl)-1-N,6-N-di(dibenzothiophen-4-yl)-1-N-(2-fluoro-4,6-diphenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 144919429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).