4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-diethylpyren-1-yl]anilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile

C154H134N12 — CID 157190037

IUPAC4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-diethylpyren-1-yl]anilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(CC)c3ccc4c(N(c5ccc(C#N)cc5)c5ccc(C(C)(C)C)cc5)cc(CC)c5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2ccc(C(C)C)cc2)c2cc(CC)c3ccc4c(N(c5ccc(C#N)cc5)c5ccc(C(C)C)cc5)cc(CC)c5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2ccc(C)cc2)c2cc(CC)c3ccc4c(N(c5ccc(C)cc5)c5ccc(C#N)cc5)cc(CC)c5ccc2c3c54)cc1
InChIInChI=1S/C54H50N4.C52H46N4.C48H38N4/c1-10-36-32-49(57(41-20-12-35(34-55)13-21-41)42-22-14-38(15-23-42)53(3,4)5)47-30-28-46-37(11-2)33-50(48-31-29-45(36)51(47)52(46)48)58(44-26-18-40(56-9)19-27-44)43-24-16-39(17-25-43)54(6,7)8;1-8-36-30-49(55(41-18-10-35(32-53)11-19-41)42-20-12-38(13-21-42)33(3)4)47-28-26-46-37(9-2)31-50(48-29-27-45(36)51(47)52(46)48)56(44-24-16-40(54-7)17-25-44)43-22-14-39(15-23-43)34(5)6;1-6-34-28-45(51(37-16-8-31(3)9-17-37)39-20-12-33(30-49)13-21-39)43-26-24-42-35(7-2)29-46(44-27-25-41(34)47(43)48(42)44)52(38-18-10-32(4)11-19-38)40-22-14-36(50-5)15-23-40/h12-33H,10-11H2,1-8H3;10-31,33-34H,8-9H2,1-6H3;8-29H,6-7H2,1-4H3
InChIKeyAPPACMAWVNSSIC-UHFFFAOYSA-N
MW2152.85 g/mol
LogP44.67
Rot. Bonds26

About 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-diethylpyren-1-yl]anilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile

4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-diethylpyren-1-yl]anilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile (PubChem CID 157190037) has the molecular formula C154H134N12 and a molecular weight of 2152.85 g/mol. Its IUPAC name is 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-diethylpyren-1-yl]anilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile.

Molecular Properties

Compound Name4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-diethylpyren-1-yl]anilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile
PubChem CID157190037
Molecular FormulaC154H134N12
Molecular Weight2152.85 g/mol
Exact Mass2151.09
IUPAC Name4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-diethylpyren-1-yl]anilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(CC)c3ccc4c(N(c5ccc(C#N)cc5)c5ccc(C(C)(C)C)cc5)cc(CC)c5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2ccc(C(C)C)cc2)c2cc(CC)c3ccc4c(N(c5ccc(C#N)cc5)c5ccc(C(C)C)cc5)cc(CC)c5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2ccc(C)cc2)c2cc(CC)c3ccc4c(N(c5ccc(C)cc5)c5ccc(C#N)cc5)cc(CC)c5ccc2c3c54)cc1
InChIInChI=1S/C54H50N4.C52H46N4.C48H38N4/c1-10-36-32-49(57(41-20-12-35(34-55)13-21-41)42-22-14-38(15-23-42)53(3,4)5)47-30-28-46-37(11-2)33-50(48-31-29-45(36)51(47)52(46)48)58(44-26-18-40(56-9)19-27-44)43-24-16-39(17-25-43)54(6,7)8;1-8-36-30-49(55(41-18-10-35(32-53)11-19-41)42-20-12-38(13-21-42)33(3)4)47-28-26-46-37(9-2)31-50(48-29-27-45(36)51(47)52(46)48)56(44-24-16-40(54-7)17-25-44)43-22-14-39(15-23-43)34(5)6;1-6-34-28-45(51(37-16-8-31(3)9-17-37)39-20-12-33(30-49)13-21-39)43-26-24-42-35(7-2)29-46(44-27-25-41(34)47(43)48(42)44)52(38-18-10-32(4)11-19-38)40-22-14-36(50-5)15-23-40/h12-33H,10-11H2,1-8H3;10-31,33-34H,8-9H2,1-6H3;8-29H,6-7H2,1-4H3
InChIKeyAPPACMAWVNSSIC-UHFFFAOYSA-N
XLogP44.67
TPSA103.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms166
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002152.85
LogP ≤ 544.67
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 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-diethylpyren-1-yl]anilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile with MolForge

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Related Compounds

4-(N-[6-(N-(3,5-dimethylphenyl)-4-isocyanoanilino)-3,8-diethylpyren-1-yl]-3,5-dimethylanilino)benzonitrile
CID 58050664
4-(N-[3,8-diethyl-6-(4-ethyl-N-(4-isocyanophenyl)anilino)pyren-1-yl]-4-ethylanilino)benzonitrile
CID 58050649
4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-bis(trimethylsilyl)pyren-1-yl]anilino)benzonitrile
CID 167340535
4-(N-[12-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)chrysen-6-yl]-4-propan-2-ylanilino)benzonitrile
CID 58050602
4-(N-[6-(4-cyano-N-(4-propan-2-ylphenyl)anilino)-3,8-dimethylpyren-1-yl]-4-propan-2-ylanilino)benzonitrile
CID 88561154
4-(N-[6-(N-(4-cyanophenyl)-4-ethylanilino)-3,8-diethylpyren-1-yl]-4-ethylanilino)benzonitrile
CID 88561095
3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 59309009
4-(N-[8-cyclohexyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile;4-(N-[8-cyclohexyl-6-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)pyren-1-yl]-4-trimethylsilylanilino)benzonitrile;6-N-(4-methylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine;6-N-(4-methylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-propan-2-ylphenyl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine
CID 159788427
4-(N-[8-cyclohexyl-6-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)pyren-1-yl]-4-trimethylsilylanilino)benzonitrile;6-N-(4-methylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine;6-N-(4-methylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-propan-2-ylphenyl)-1-N-[4-(trifluoromethyl)phenyl]pyrene-1,6-diamine;6-N-(4-methylphenyl)-3,8-di(propan-2-yl)-1-N-[4-(trifluoromethyl)phenyl]-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 159071274
4-(N-[15-(N-(4-isocyanophenyl)-4-methylanilino)-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]-4-methylanilino)benzonitrile
CID 123209918
11-N,21-N-bis(4-fluorophenyl)-11-N,21-N-bis(4-propan-2-ylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-11,21-diamine;4-(N-[21-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaen-11-yl]-4-propan-2-ylanilino)benzonitrile;11-N-(4-methylphenyl)-11-N,21-N-bis(4-propan-2-ylphenyl)-21-N-(4-trimethylsilylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-11,21-diamine
CID 158515530
4-(4-tert-butyl-N-[6-(N-(4-tert-butylphenyl)-4-cyanoanilino)-3,8-bis(trimethylsilyl)pyren-1-yl]anilino)benzonitrile
CID 174040199

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-diethylpyren-1-yl]anilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile?
The IUPAC name of 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-diethylpyren-1-yl]anilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile (CID 157190037) is 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-diethylpyren-1-yl]anilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile.
What is the SMILES notation for 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-diethylpyren-1-yl]anilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile?
The canonical SMILES for 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-diethylpyren-1-yl]anilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(CC)c3ccc4c(N(c5ccc(C#N)cc5)c5ccc(C(C)(C)C)cc5)cc(CC)c5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2ccc(C(C)C)cc2)c2cc(CC)c3ccc4c(N(c5ccc(C#N)cc5)c5ccc(C(C)C)cc5)cc(CC)c5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2ccc(C)cc2)c2cc(CC)c3ccc4c(N(c5ccc(C)cc5)c5ccc(C#N)cc5)cc(CC)c5ccc2c3c54)cc1.
What is the InChIKey of 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-diethylpyren-1-yl]anilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile?
The InChIKey is APPACMAWVNSSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50N4.C52H46N4.C48H38N4/c1-10-36-32-49(57(41-20-12-35(34-55)13-21-41)42-22-14-38(15-23-42)53(3,4)5)47-30-28-46-37(11-2)33-50(48-31-29-45(36)51(47)52(46)48)58(44-26-18-40(56-9)19-27-44)43-24-16-39(17-25-43)54(6,7)8;1-8-36-30-49(55(41-18-10-35(32-53)11-19-41)42-20-12-38(13-21-42)33(3)4)47-28-26-46-37(9-2)31-50(48-29-27-45(36)51(47)52(46)48)56(44-24-16-40(54-7)17-25-44)43-22-14-39(15-23-43)34(5)6;1-6-34-28-45(51(37-16-8-31(3)9-17-37)39-20-12-33(30-49)13-21-39)43-26-24-42-35(7-2)29-46(44-27-25-41(34)47(43)48(42)44)52(38-18-10-32(4)11-19-38)40-22-14-36(50-5)15-23-40/h12-33H,10-11H2,1-8H3;10-31,33-34H,8-9H2,1-6H3;8-29H,6-7H2,1-4H3.
What are the key properties of 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-diethylpyren-1-yl]anilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile?
4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-diethylpyren-1-yl]anilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile has a molecular weight of 2152.85 g/mol, XLogP of 44.67, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-N-[6-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-3,8-diethylpyren-1-yl]anilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-methylanilino)pyren-1-yl]-4-methylanilino)benzonitrile;4-(N-[3,8-diethyl-6-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)pyren-1-yl]-4-propan-2-ylanilino)benzonitrile is sourced from PubChem (CID 157190037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).