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

C196H140F2N6O2S4 — CID 159113676

IUPAC7-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
SMILESCC(C)(C)c1cc2ccc3c(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc(N(c4ccccc4)c4cccc5c4sc4ccccc45)c4ccc(c1)c2c34.Cc1ccccc1N(c1cc(N(c2ccccc2C)c2cccc3c2sc2ccccc23)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43)c1cccc2c1sc1ccccc12.Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1cc(N(c2c(F)cc(-c3ccccc3)cc2-c2ccccc2)c2cccc3c2oc2ccccc23)c2ccc3cc(C4CCCCC4)cc4ccc1c2c43)c1cccc2c1oc1ccccc12
InChIInChI=1S/C82H56F2N2O2.C58H44N2S2.C56H40N2S2/c83-69-48-59(52-24-8-2-9-25-52)46-67(54-28-12-4-13-29-54)79(69)85(71-36-20-34-63-61-32-16-18-38-75(61)87-81(63)71)73-50-74(66-43-41-57-45-58(51-22-6-1-7-23-51)44-56-40-42-65(73)78(66)77(56)57)86(72-37-21-35-64-62-33-17-19-39-76(62)88-82(64)72)80-68(55-30-14-5-15-31-55)47-60(49-70(80)84)53-26-10-3-11-27-53;1-35-16-6-10-22-46(35)59(48-24-14-20-42-40-18-8-12-26-52(40)61-56(42)48)50-34-51(45-31-29-38-33-39(58(3,4)5)32-37-28-30-44(50)55(45)54(37)38)60(47-23-11-7-17-36(47)2)49-25-15-21-43-41-19-9-13-27-53(41)62-57(43)49;1-56(2,3)37-32-35-28-30-44-48(57(38-16-6-4-7-17-38)46-24-14-22-42-40-20-10-12-26-50(40)59-54(42)46)34-49(45-31-29-36(33-37)52(35)53(44)45)58(39-18-8-5-9-19-39)47-25-15-23-43-41-21-11-13-27-51(41)60-55(43)47/h2-5,8-21,24-51H,1,6-7,22-23H2;6-34H,1-5H3;4-34H,1-3H3
InChIKeyKEURSCYZAJZOCS-UHFFFAOYSA-N
MW2777.58 g/mol
LogP60.05
Rot. Bonds23

About 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

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 (PubChem CID 159113676) has the molecular formula C196H140F2N6O2S4 and a molecular weight of 2777.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID159113676
Molecular FormulaC196H140F2N6O2S4
Molecular Weight2777.58 g/mol
Exact Mass2774.99
IUPAC Name7-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
SMILESCC(C)(C)c1cc2ccc3c(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc(N(c4ccccc4)c4cccc5c4sc4ccccc45)c4ccc(c1)c2c34.Cc1ccccc1N(c1cc(N(c2ccccc2C)c2cccc3c2sc2ccccc23)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43)c1cccc2c1sc1ccccc12.Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1cc(N(c2c(F)cc(-c3ccccc3)cc2-c2ccccc2)c2cccc3c2oc2ccccc23)c2ccc3cc(C4CCCCC4)cc4ccc1c2c43)c1cccc2c1oc1ccccc12
InChIInChI=1S/C82H56F2N2O2.C58H44N2S2.C56H40N2S2/c83-69-48-59(52-24-8-2-9-25-52)46-67(54-28-12-4-13-29-54)79(69)85(71-36-20-34-63-61-32-16-18-38-75(61)87-81(63)71)73-50-74(66-43-41-57-45-58(51-22-6-1-7-23-51)44-56-40-42-65(73)78(66)77(56)57)86(72-37-21-35-64-62-33-17-19-39-76(62)88-82(64)72)80-68(55-30-14-5-15-31-55)47-60(49-70(80)84)53-26-10-3-11-27-53;1-35-16-6-10-22-46(35)59(48-24-14-20-42-40-18-8-12-26-52(40)61-56(42)48)50-34-51(45-31-29-38-33-39(58(3,4)5)32-37-28-30-44(50)55(45)54(37)38)60(47-23-11-7-17-36(47)2)49-25-15-21-43-41-19-9-13-27-53(41)62-57(43)49;1-56(2,3)37-32-35-28-30-44-48(57(38-16-6-4-7-17-38)46-24-14-22-42-40-20-10-12-26-50(40)59-54(42)46)34-49(45-31-29-36(33-37)52(35)53(44)45)58(39-18-8-5-9-19-39)47-25-15-23-43-41-21-11-13-27-51(41)60-55(43)47/h2-5,8-21,24-51H,1,6-7,22-23H2;6-34H,1-5H3;4-34H,1-3H3
InChIKeyKEURSCYZAJZOCS-UHFFFAOYSA-N
XLogP60.05
TPSA45.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002777.58
LogP ≤ 560.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 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

7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(5-methyl-2-phenylphenyl)pyrene-1,3-diamine
CID 122578953
7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
CID 160798873
7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,5-dimethylphenyl)pyrene-1,3-diamine;7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,4-diphenylphenyl)pyrene-1,3-diamine;7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
CID 159865110
7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine
CID 122578909
7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(2,5-dimethylphenyl)pyrene-1,3-diamine
CID 122578950
7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(3-phenylphenyl)pyrene-1,3-diamine
CID 122578917
1-N,6-N-bis(6-tert-butyl-3-methyldibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(3-methyldibenzofuran-4-yl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-bis(3-methyldibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,6-diamine
CID 158236047
1-N,3-N-bis(6-tert-butyldibenzofuran-4-yl)-7-[4-(N-[7-tert-butyl-3-(N-phenylanilino)pyren-1-yl]anilino)phenyl]-1-N,3-N-bis(2-methylphenyl)pyrene-1,3-diamine
CID 148755949
6-N-(2-fluoro-4,6-diphenylphenyl)-3,8-dimethyl-1-N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;6-N-(2-fluoro-4,6-diphenylphenyl)-3,8-dimethyl-1-N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;6-N-(2-fluoro-4,6-diphenylphenyl)-3,8-dimethyl-1-N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 157132284
7-tert-butyl-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,3-diamine
CID 122578933
N-dibenzothiophen-4-yl-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 163662266
N-dibenzothiophen-4-yl-N-[4-(5-phenylnaphthalen-2-yl)phenyl]dibenzofuran-4-amine
CID 154605617

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc2ccc3c(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc(N(c4ccccc4)c4cccc5c4sc4ccccc45)c4ccc(c1)c2c34.Cc1ccccc1N(c1cc(N(c2ccccc2C)c2cccc3c2sc2ccccc23)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43)c1cccc2c1sc1ccccc12.Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1cc(N(c2c(F)cc(-c3ccccc3)cc2-c2ccccc2)c2cccc3c2oc2ccccc23)c2ccc3cc(C4CCCCC4)cc4ccc1c2c43)c1cccc2c1oc1ccccc12.
What is the InChIKey of 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?
The InChIKey is KEURSCYZAJZOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H56F2N2O2.C58H44N2S2.C56H40N2S2/c83-69-48-59(52-24-8-2-9-25-52)46-67(54-28-12-4-13-29-54)79(69)85(71-36-20-34-63-61-32-16-18-38-75(61)87-81(63)71)73-50-74(66-43-41-57-45-58(51-22-6-1-7-23-51)44-56-40-42-65(73)78(66)77(56)57)86(72-37-21-35-64-62-33-17-19-39-76(62)88-82(64)72)80-68(55-30-14-5-15-31-55)47-60(49-70(80)84)53-26-10-3-11-27-53;1-35-16-6-10-22-46(35)59(48-24-14-20-42-40-18-8-12-26-52(40)61-56(42)48)50-34-51(45-31-29-38-33-39(58(3,4)5)32-37-28-30-44(50)55(45)54(37)38)60(47-23-11-7-17-36(47)2)49-25-15-21-43-41-19-9-13-27-53(41)62-57(43)49;1-56(2,3)37-32-35-28-30-44-48(57(38-16-6-4-7-17-38)46-24-14-22-42-40-20-10-12-26-50(40)59-54(42)46)34-49(45-31-29-36(33-37)52(35)53(44)45)58(39-18-8-5-9-19-39)47-25-15-23-43-41-21-11-13-27-51(41)60-55(43)47/h2-5,8-21,24-51H,1,6-7,22-23H2;6-34H,1-5H3;4-34H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 2777.58 g/mol, XLogP of 60.05, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159113676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).