1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;2-[N-[6-[2,4-bis(4-tert-butylphenyl)-N-(2-isocyanophenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-tert-butylphenyl)anilino]benzonitrile

C162H152F2N6 — CID 161448928

IUPAC1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;2-[N-[6-[2,4-bis(4-tert-butylphenyl)-N-(2-isocyanophenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-tert-butylphenyl)anilino]benzonitrile
SMILESCC(C)(C)c1ccc(-c2ccc(N(C3=C4C=CC5=C6C(=CC=C(C=C3)C46)C(N(c3ccccc3F)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3-c3ccc(C(C)(C)C)cc3)C=C5)c3ccccc3F)c(-c3ccc(C(C)(C)C)cc3)c2)cc1.[C-]#[N+]c1ccccc1N(C1=C2C=CC3=C4C(=CC=C(C=C1)C24)C(N(c1ccccc1C#N)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1-c1ccc(C(C)(C)C)cc1)C=C3)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C82H76N4.C80H76F2N2/c1-79(2,3)62-36-22-53(23-37-62)59-34-48-74(68(50-59)55-26-40-64(41-27-55)81(7,8)9)85(71-20-16-14-18-61(71)52-83)72-46-32-57-31-45-67-73(47-33-58-30-44-66(72)77(57)78(58)67)86(76-21-17-15-19-70(76)84-13)75-49-35-60(54-24-38-63(39-25-54)80(4,5)6)51-69(75)56-28-42-65(43-29-56)82(10,11)12;1-77(2,3)59-35-21-51(22-36-59)57-33-47-71(65(49-57)53-25-39-61(40-26-53)79(7,8)9)83(73-19-15-13-17-67(73)81)69-45-31-55-30-44-64-70(46-32-56-29-43-63(69)75(55)76(56)64)84(74-20-16-14-18-68(74)82)72-48-34-58(52-23-37-60(38-24-52)78(4,5)6)50-66(72)54-27-41-62(42-28-54)80(10,11)12/h14-51,72,78H,1-12H3;13-50,69,76H,1-12H3
InChIKeyWAGNXELEUWBLAV-UHFFFAOYSA-N
MW2221.04 g/mol
LogP43.97
Rot. Bonds20

About 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;2-[N-[6-[2,4-bis(4-tert-butylphenyl)-N-(2-isocyanophenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-tert-butylphenyl)anilino]benzonitrile

1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;2-[N-[6-[2,4-bis(4-tert-butylphenyl)-N-(2-isocyanophenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-tert-butylphenyl)anilino]benzonitrile (PubChem CID 161448928) has the molecular formula C162H152F2N6 and a molecular weight of 2221.04 g/mol. Its IUPAC name is 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;2-[N-[6-[2,4-bis(4-tert-butylphenyl)-N-(2-isocyanophenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-tert-butylphenyl)anilino]benzonitrile.

Molecular Properties

Compound Name1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;2-[N-[6-[2,4-bis(4-tert-butylphenyl)-N-(2-isocyanophenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-tert-butylphenyl)anilino]benzonitrile
PubChem CID161448928
Molecular FormulaC162H152F2N6
Molecular Weight2221.04 g/mol
Exact Mass2219.20
IUPAC Name1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;2-[N-[6-[2,4-bis(4-tert-butylphenyl)-N-(2-isocyanophenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-tert-butylphenyl)anilino]benzonitrile
SMILESCC(C)(C)c1ccc(-c2ccc(N(C3=C4C=CC5=C6C(=CC=C(C=C3)C46)C(N(c3ccccc3F)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3-c3ccc(C(C)(C)C)cc3)C=C5)c3ccccc3F)c(-c3ccc(C(C)(C)C)cc3)c2)cc1.[C-]#[N+]c1ccccc1N(C1=C2C=CC3=C4C(=CC=C(C=C1)C24)C(N(c1ccccc1C#N)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1-c1ccc(C(C)(C)C)cc1)C=C3)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C82H76N4.C80H76F2N2/c1-79(2,3)62-36-22-53(23-37-62)59-34-48-74(68(50-59)55-26-40-64(41-27-55)81(7,8)9)85(71-20-16-14-18-61(71)52-83)72-46-32-57-31-45-67-73(47-33-58-30-44-66(72)77(57)78(58)67)86(76-21-17-15-19-70(76)84-13)75-49-35-60(54-24-38-63(39-25-54)80(4,5)6)51-69(75)56-28-42-65(43-29-56)82(10,11)12;1-77(2,3)59-35-21-51(22-36-59)57-33-47-71(65(49-57)53-25-39-61(40-26-53)79(7,8)9)83(73-19-15-13-17-67(73)81)69-45-31-55-30-44-64-70(46-32-56-29-43-63(69)75(55)76(56)64)84(74-20-16-14-18-68(74)82)72-48-34-58(52-23-37-60(38-24-52)78(4,5)6)50-66(72)54-27-41-62(42-28-54)80(10,11)12/h14-51,72,78H,1-12H3;13-50,69,76H,1-12H3
InChIKeyWAGNXELEUWBLAV-UHFFFAOYSA-N
XLogP43.97
TPSA41.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms170
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002221.04
LogP ≤ 543.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;2-[N-[6-[2,4-bis(4-tert-butylphenyl)-N-(2-isocyanophenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-tert-butylphenyl)anilino]benzonitrile with MolForge

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Related Compounds

3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(4-methylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-methylphenyl)anilino]benzonitrile
CID 89056864
3-(N-[6-(N-(3-isocyanophenyl)-2,4-diphenylanilino)-1,10c-dihydropyren-1-yl]-2,4-diphenylanilino)benzonitrile
CID 59357713
1-N,6-N-bis[2,4-bis(4-methylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine
CID 59358029
1-N,6-N-bis[2,4-bis(4-trimethylsilylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(4-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-2,4-bis(4-trimethylsilylphenyl)anilino]benzonitrile
CID 158341766
6-N-[2,4-bis(2,4-dimethylphenyl)phenyl]-1-N-[4-(2,4-dimethylphenyl)-2-(2-methylphenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;4-[N-[6-(N-[2,4-bis(2,4-dimethylphenyl)phenyl]-4-isocyanoanilino)-1,10c-dihydropyren-1-yl]-4-(2,4-dimethylphenyl)-2-(2-methylphenyl)anilino]benzonitrile
CID 158413014
1-N,6-N-bis[2,4-bis(2,6-dimethylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine
CID 59358050
3-[N-[6-[N-(3-cyanophenyl)-2,4-bis(2,4-dimethylphenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(2,4-dimethylphenyl)anilino]benzonitrile
CID 90429430
1-N,6-N-bis[2,4-bis(2-trimethylsilylphenyl)phenyl]-1-N,6-N-bis[3-(trifluoromethyl)phenyl]-1,10c-dihydropyrene-1,6-diamine
CID 59358117
2-(N-[6-(N-(2-cyano-4,6-diphenylphenyl)anilino)-10b,10c-dihydropyren-1-yl]anilino)-3,5-diphenylbenzonitrile
CID 139313143
6-N,14-N-bis(2-fluorophenyl)-6-N,14-N-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine;6-N,14-N-bis(3-fluorophenyl)-6-N,14-N-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine;6-N,14-N-diphenyl-6-N,14-N-bis(4-phenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine;2-(N-[14-(N-(2-isocyanophenyl)anilino)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaen-6-yl]anilino)benzonitrile;6-N-(2-methylphenyl)-6-N,14-N-diphenyl-14-N-(2-trimethylsilylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine;14-N-(3-methylphenyl)-6-N,14-N-diphenyl-6-N-(3-trimethylsilylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-6,14-diamine;6-N,6-N,14-N,14-N-tetrakis(2-methyl-5-phenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-6,14-diamine
CID 162251793
2-(N-[21-(N-(2-isocyanophenyl)anilino)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaen-9-yl]anilino)benzonitrile
CID 153312270
2-[N-[6-(2-cyano-N-[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]anilino)pyren-1-yl]-2-fluoro-4,6-bis(4-trimethylsilylphenyl)anilino]benzonitrile
CID 90429425

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;2-[N-[6-[2,4-bis(4-tert-butylphenyl)-N-(2-isocyanophenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-tert-butylphenyl)anilino]benzonitrile?
The IUPAC name of 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;2-[N-[6-[2,4-bis(4-tert-butylphenyl)-N-(2-isocyanophenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-tert-butylphenyl)anilino]benzonitrile (CID 161448928) is 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;2-[N-[6-[2,4-bis(4-tert-butylphenyl)-N-(2-isocyanophenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-tert-butylphenyl)anilino]benzonitrile.
What is the SMILES notation for 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;2-[N-[6-[2,4-bis(4-tert-butylphenyl)-N-(2-isocyanophenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-tert-butylphenyl)anilino]benzonitrile?
The canonical SMILES for 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;2-[N-[6-[2,4-bis(4-tert-butylphenyl)-N-(2-isocyanophenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-tert-butylphenyl)anilino]benzonitrile is CC(C)(C)c1ccc(-c2ccc(N(C3=C4C=CC5=C6C(=CC=C(C=C3)C46)C(N(c3ccccc3F)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3-c3ccc(C(C)(C)C)cc3)C=C5)c3ccccc3F)c(-c3ccc(C(C)(C)C)cc3)c2)cc1.[C-]#[N+]c1ccccc1N(C1=C2C=CC3=C4C(=CC=C(C=C1)C24)C(N(c1ccccc1C#N)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1-c1ccc(C(C)(C)C)cc1)C=C3)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;2-[N-[6-[2,4-bis(4-tert-butylphenyl)-N-(2-isocyanophenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-tert-butylphenyl)anilino]benzonitrile?
The InChIKey is WAGNXELEUWBLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H76N4.C80H76F2N2/c1-79(2,3)62-36-22-53(23-37-62)59-34-48-74(68(50-59)55-26-40-64(41-27-55)81(7,8)9)85(71-20-16-14-18-61(71)52-83)72-46-32-57-31-45-67-73(47-33-58-30-44-66(72)77(57)78(58)67)86(76-21-17-15-19-70(76)84-13)75-49-35-60(54-24-38-63(39-25-54)80(4,5)6)51-69(75)56-28-42-65(43-29-56)82(10,11)12;1-77(2,3)59-35-21-51(22-36-59)57-33-47-71(65(49-57)53-25-39-61(40-26-53)79(7,8)9)83(73-19-15-13-17-67(73)81)69-45-31-55-30-44-64-70(46-32-56-29-43-63(69)75(55)76(56)64)84(74-20-16-14-18-68(74)82)72-48-34-58(52-23-37-60(38-24-52)78(4,5)6)50-66(72)54-27-41-62(42-28-54)80(10,11)12/h14-51,72,78H,1-12H3;13-50,69,76H,1-12H3.
What are the key properties of 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;2-[N-[6-[2,4-bis(4-tert-butylphenyl)-N-(2-isocyanophenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-tert-butylphenyl)anilino]benzonitrile?
1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;2-[N-[6-[2,4-bis(4-tert-butylphenyl)-N-(2-isocyanophenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-tert-butylphenyl)anilino]benzonitrile has a molecular weight of 2221.04 g/mol, XLogP of 43.97, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis[2,4-bis(4-tert-butylphenyl)phenyl]-1-N,6-N-bis(2-fluorophenyl)-1,10c-dihydropyrene-1,6-diamine;2-[N-[6-[2,4-bis(4-tert-butylphenyl)-N-(2-isocyanophenyl)anilino]-1,10c-dihydropyren-1-yl]-2,4-bis(4-tert-butylphenyl)anilino]benzonitrile is sourced from PubChem (CID 161448928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).