3,8-ditert-butyl-1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis[2-(4-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;4-(N-[6-(4-isocyano-N-(2-phenylphenyl)anilino)pyren-1-yl]-2-phenylanilino)benzonitrile

C230H166N10 — CID 159953318

IUPAC3,8-ditert-butyl-1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis[2-(4-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;4-(N-[6-(4-isocyano-N-(2-phenylphenyl)anilino)pyren-1-yl]-2-phenylanilino)benzonitrile
SMILESCC(C)(C)c1cc(N(c2ccccc2)c2ccccc2-c2ccccc2)c2ccc3c(C(C)(C)C)cc(N(c4ccccc4)c4ccccc4-c4ccccc4)c4ccc1c2c43.[C-]#[N+]c1ccc(N(c2ccccc2-c2ccccc2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5ccccc5-c5ccccc5)ccc5ccc2c3c54)cc1.c1ccc(-c2ccc(-c3ccccc3N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6ccccc6-c6ccc(-c7ccccc7)cc6)ccc6ccc3c4c65)cc2)cc1.c1ccc(-c2ccccc2N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccccc5-c5ccccc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C64H44N2.C60H52N2.C54H34N4.C52H36N2/c1-5-17-45(18-6-1)47-29-33-49(34-30-47)55-25-13-15-27-59(55)65(53-21-9-3-10-22-53)61-43-39-51-38-42-58-62(44-40-52-37-41-57(61)63(51)64(52)58)66(54-23-11-4-12-24-54)60-28-16-14-26-56(60)50-35-31-48(32-36-50)46-19-7-2-8-20-46;1-59(2,3)51-39-55(61(43-27-15-9-16-28-43)53-33-21-19-31-45(53)41-23-11-7-12-24-41)49-38-36-48-52(60(4,5)6)40-56(50-37-35-47(51)57(49)58(48)50)62(44-29-17-10-18-30-44)54-34-22-20-32-46(54)42-25-13-8-14-26-42;1-56-42-26-30-44(31-27-42)58(50-19-11-9-17-46(50)39-14-6-3-7-15-39)52-35-25-41-22-32-47-51(34-24-40-23-33-48(52)54(41)53(40)47)57(43-28-20-37(36-55)21-29-43)49-18-10-8-16-45(49)38-12-4-2-5-13-38;1-5-17-37(18-6-1)43-25-13-15-27-47(43)53(41-21-9-3-10-22-41)49-35-31-39-30-34-46-50(36-32-40-29-33-45(49)51(39)52(40)46)54(42-23-11-4-12-24-42)48-28-16-14-26-44(48)38-19-7-2-8-20-38/h1-44H;7-40H,1-6H3;2-35H;1-36H
InChIKeyOCJXQIWEBZPYPY-UHFFFAOYSA-N
MW3069.93 g/mol
LogP65.78
Rot. Bonds34

About 3,8-ditert-butyl-1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis[2-(4-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;4-(N-[6-(4-isocyano-N-(2-phenylphenyl)anilino)pyren-1-yl]-2-phenylanilino)benzonitrile

3,8-ditert-butyl-1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis[2-(4-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;4-(N-[6-(4-isocyano-N-(2-phenylphenyl)anilino)pyren-1-yl]-2-phenylanilino)benzonitrile (PubChem CID 159953318) has the molecular formula C230H166N10 and a molecular weight of 3069.93 g/mol. Its IUPAC name is 3,8-ditert-butyl-1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis[2-(4-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;4-(N-[6-(4-isocyano-N-(2-phenylphenyl)anilino)pyren-1-yl]-2-phenylanilino)benzonitrile.

Molecular Properties

Compound Name3,8-ditert-butyl-1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis[2-(4-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;4-(N-[6-(4-isocyano-N-(2-phenylphenyl)anilino)pyren-1-yl]-2-phenylanilino)benzonitrile
PubChem CID159953318
Molecular FormulaC230H166N10
Molecular Weight3069.93 g/mol
Exact Mass3067.33
IUPAC Name3,8-ditert-butyl-1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis[2-(4-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;4-(N-[6-(4-isocyano-N-(2-phenylphenyl)anilino)pyren-1-yl]-2-phenylanilino)benzonitrile
SMILESCC(C)(C)c1cc(N(c2ccccc2)c2ccccc2-c2ccccc2)c2ccc3c(C(C)(C)C)cc(N(c4ccccc4)c4ccccc4-c4ccccc4)c4ccc1c2c43.[C-]#[N+]c1ccc(N(c2ccccc2-c2ccccc2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5ccccc5-c5ccccc5)ccc5ccc2c3c54)cc1.c1ccc(-c2ccc(-c3ccccc3N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6ccccc6-c6ccc(-c7ccccc7)cc6)ccc6ccc3c4c65)cc2)cc1.c1ccc(-c2ccccc2N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccccc5-c5ccccc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C64H44N2.C60H52N2.C54H34N4.C52H36N2/c1-5-17-45(18-6-1)47-29-33-49(34-30-47)55-25-13-15-27-59(55)65(53-21-9-3-10-22-53)61-43-39-51-38-42-58-62(44-40-52-37-41-57(61)63(51)64(52)58)66(54-23-11-4-12-24-54)60-28-16-14-26-56(60)50-35-31-48(32-36-50)46-19-7-2-8-20-46;1-59(2,3)51-39-55(61(43-27-15-9-16-28-43)53-33-21-19-31-45(53)41-23-11-7-12-24-41)49-38-36-48-52(60(4,5)6)40-56(50-37-35-47(51)57(49)58(48)50)62(44-29-17-10-18-30-44)54-34-22-20-32-46(54)42-25-13-8-14-26-42;1-56-42-26-30-44(31-27-42)58(50-19-11-9-17-46(50)39-14-6-3-7-15-39)52-35-25-41-22-32-47-51(34-24-40-23-33-48(52)54(41)53(40)47)57(43-28-20-37(36-55)21-29-43)49-18-10-8-16-45(49)38-12-4-2-5-13-38;1-5-17-37(18-6-1)43-25-13-15-27-47(43)53(41-21-9-3-10-22-41)49-35-31-39-30-34-46-50(36-32-40-29-33-45(49)51(39)52(40)46)54(42-23-11-4-12-24-42)48-28-16-14-26-44(48)38-19-7-2-8-20-38/h1-44H;7-40H,1-6H3;2-35H;1-36H
InChIKeyOCJXQIWEBZPYPY-UHFFFAOYSA-N
XLogP65.78
TPSA54.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms240
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003069.93
LogP ≤ 565.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,8-ditert-butyl-1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis[2-(4-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;4-(N-[6-(4-isocyano-N-(2-phenylphenyl)anilino)pyren-1-yl]-2-phenylanilino)benzonitrile with MolForge

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Related Compounds

4-[2-(4-cyanophenyl)-5-(N-[6-(N-[4-(4-cyanophenyl)-2-fluoro-5-(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-4-fluorophenyl]benzonitrile
CID 59357839
1-N,6-N-bis[2,3-bis(2-tert-butylphenyl)-6-fluorophenyl]-1-N,6-N-diphenylpyrene-1,6-diamine;4-[2-(4-cyanophenyl)-4-fluoro-3-(N-[6-(N-[6-fluoro-2,3-bis(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)phenyl]benzonitrile
CID 162052281
1-N,6-N-bis[5-(2-tert-butylphenyl)-2,4-difluorophenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine;4-[5-(N-[6-(N-[2,4-difluoro-5-(4-isocyanophenyl)phenyl]-4-trimethylsilylanilino)pyren-1-yl]-4-trimethylsilylanilino)-2,4-difluorophenyl]benzonitrile
CID 157240037
4-[N-[6-(N-[2,4-difluoro-5-(4-phenylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(4-phenylphenyl)anilino]benzonitrile;4-[N-[6-(N-[2,4-difluoro-5-(2-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(2-trimethylsilylphenyl)anilino]benzonitrile
CID 159971271
4-[5-(3-tert-butylphenyl)-N-[6-(N-[5-(3-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile;4-[5-(4-tert-butylphenyl)-N-[6-(N-[5-(4-tert-butylphenyl)-2,4-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoroanilino]benzonitrile
CID 158328562
4-[3-(N-[6-(N-[3-(4-isocyanophenyl)-5-phenylphenyl]-3,5-dimethylanilino)pyren-1-yl]-3,5-dimethylanilino)-5-phenylphenyl]benzonitrile
CID 58322407
4-[3-(N-[6-(N-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)phenyl]-4-ethylanilino)pyren-1-yl]-4-ethylanilino)-5-(4-isocyanophenyl)phenyl]benzonitrile
CID 58322387
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
4-[N-[6-(N-[2,4-difluoro-5-(3-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(3-methylphenyl)anilino]benzonitrile;4-[N-[6-(N-[2,4-difluoro-5-(4-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(4-methylphenyl)anilino]benzonitrile
CID 159799525
4-[2-(3-tert-butylphenyl)-N-[6-(N-[2-(3-tert-butylphenyl)-4,6-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-4,6-difluoroanilino]benzonitrile;4-[2-(4-tert-butylphenyl)-N-[6-(N-[2-(4-tert-butylphenyl)-4,6-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-4,6-difluoroanilino]benzonitrile
CID 159267160
4-(N-[6-(N-(4-isocyanophenyl)anilino)-4,9-dimethylpyren-1-yl]anilino)benzonitrile
CID 58050698
9-N,15-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,15-N-bis(2,5-dimethylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,15-N-bis(2-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,15-N-bis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,15-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;4-[(6-tert-butyldibenzofuran-4-yl)-[15-(N-(6-tert-butyldibenzofuran-4-yl)-4-isocyanoanilino)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]amino]benzonitrile
CID 163742154

Frequently Asked Questions

What is the IUPAC name of 3,8-ditert-butyl-1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis[2-(4-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;4-(N-[6-(4-isocyano-N-(2-phenylphenyl)anilino)pyren-1-yl]-2-phenylanilino)benzonitrile?
The IUPAC name of 3,8-ditert-butyl-1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis[2-(4-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;4-(N-[6-(4-isocyano-N-(2-phenylphenyl)anilino)pyren-1-yl]-2-phenylanilino)benzonitrile (CID 159953318) is 3,8-ditert-butyl-1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis[2-(4-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;4-(N-[6-(4-isocyano-N-(2-phenylphenyl)anilino)pyren-1-yl]-2-phenylanilino)benzonitrile.
What is the SMILES notation for 3,8-ditert-butyl-1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis[2-(4-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;4-(N-[6-(4-isocyano-N-(2-phenylphenyl)anilino)pyren-1-yl]-2-phenylanilino)benzonitrile?
The canonical SMILES for 3,8-ditert-butyl-1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis[2-(4-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;4-(N-[6-(4-isocyano-N-(2-phenylphenyl)anilino)pyren-1-yl]-2-phenylanilino)benzonitrile is CC(C)(C)c1cc(N(c2ccccc2)c2ccccc2-c2ccccc2)c2ccc3c(C(C)(C)C)cc(N(c4ccccc4)c4ccccc4-c4ccccc4)c4ccc1c2c43.[C-]#[N+]c1ccc(N(c2ccccc2-c2ccccc2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5ccccc5-c5ccccc5)ccc5ccc2c3c54)cc1.c1ccc(-c2ccc(-c3ccccc3N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6ccccc6-c6ccc(-c7ccccc7)cc6)ccc6ccc3c4c65)cc2)cc1.c1ccc(-c2ccccc2N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccccc5-c5ccccc5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 3,8-ditert-butyl-1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis[2-(4-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;4-(N-[6-(4-isocyano-N-(2-phenylphenyl)anilino)pyren-1-yl]-2-phenylanilino)benzonitrile?
The InChIKey is OCJXQIWEBZPYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44N2.C60H52N2.C54H34N4.C52H36N2/c1-5-17-45(18-6-1)47-29-33-49(34-30-47)55-25-13-15-27-59(55)65(53-21-9-3-10-22-53)61-43-39-51-38-42-58-62(44-40-52-37-41-57(61)63(51)64(52)58)66(54-23-11-4-12-24-54)60-28-16-14-26-56(60)50-35-31-48(32-36-50)46-19-7-2-8-20-46;1-59(2,3)51-39-55(61(43-27-15-9-16-28-43)53-33-21-19-31-45(53)41-23-11-7-12-24-41)49-38-36-48-52(60(4,5)6)40-56(50-37-35-47(51)57(49)58(48)50)62(44-29-17-10-18-30-44)54-34-22-20-32-46(54)42-25-13-8-14-26-42;1-56-42-26-30-44(31-27-42)58(50-19-11-9-17-46(50)39-14-6-3-7-15-39)52-35-25-41-22-32-47-51(34-24-40-23-33-48(52)54(41)53(40)47)57(43-28-20-37(36-55)21-29-43)49-18-10-8-16-45(49)38-12-4-2-5-13-38;1-5-17-37(18-6-1)43-25-13-15-27-47(43)53(41-21-9-3-10-22-41)49-35-31-39-30-34-46-50(36-32-40-29-33-45(49)51(39)52(40)46)54(42-23-11-4-12-24-42)48-28-16-14-26-44(48)38-19-7-2-8-20-38/h1-44H;7-40H,1-6H3;2-35H;1-36H.
What are the key properties of 3,8-ditert-butyl-1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis[2-(4-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;4-(N-[6-(4-isocyano-N-(2-phenylphenyl)anilino)pyren-1-yl]-2-phenylanilino)benzonitrile?
3,8-ditert-butyl-1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis[2-(4-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;4-(N-[6-(4-isocyano-N-(2-phenylphenyl)anilino)pyren-1-yl]-2-phenylanilino)benzonitrile has a molecular weight of 3069.93 g/mol, XLogP of 65.78, 34 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-ditert-butyl-1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis[2-(4-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-bis(2-phenylphenyl)pyrene-1,6-diamine;4-(N-[6-(4-isocyano-N-(2-phenylphenyl)anilino)pyren-1-yl]-2-phenylanilino)benzonitrile is sourced from PubChem (CID 159953318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).