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

C124H92F8N8 — CID 159267160

IUPAC4-[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
SMILES[C-]#[N+]c1ccc(N(c2c(F)cc(F)cc2-c2ccc(C(C)(C)C)cc2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5c(F)cc(F)cc5-c5ccc(C(C)(C)C)cc5)ccc5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2c(F)cc(F)cc2-c2cccc(C(C)(C)C)c2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5c(F)cc(F)cc5-c5cccc(C(C)(C)C)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/2C62H46F4N4/c1-61(2,3)42-18-10-38(11-19-42)51-32-44(63)34-53(65)59(51)69(47-24-8-37(36-67)9-25-47)55-30-16-40-15-29-50-56(31-17-41-14-28-49(55)57(40)58(41)50)70(48-26-22-46(68-7)23-27-48)60-52(33-45(64)35-54(60)66)39-12-20-43(21-13-39)62(4,5)6;1-61(2,3)42-12-8-10-40(30-42)51-32-44(63)34-53(65)59(51)69(47-22-14-37(36-67)15-23-47)55-28-18-38-17-27-50-56(29-19-39-16-26-49(55)57(38)58(39)50)70(48-24-20-46(68-7)21-25-48)60-52(33-45(64)35-54(60)66)41-11-9-13-43(31-41)62(4,5)6/h2*8-35H,1-6H3
InChIKeyKXGDWOITFOCGCM-UHFFFAOYSA-N
MW1846.14 g/mol
LogP36.86
Rot. Bonds16

About 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

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 (PubChem CID 159267160) has the molecular formula C124H92F8N8 and a molecular weight of 1846.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID159267160
Molecular FormulaC124H92F8N8
Molecular Weight1846.14 g/mol
Exact Mass1844.73
IUPAC Name4-[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
SMILES[C-]#[N+]c1ccc(N(c2c(F)cc(F)cc2-c2ccc(C(C)(C)C)cc2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5c(F)cc(F)cc5-c5ccc(C(C)(C)C)cc5)ccc5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2c(F)cc(F)cc2-c2cccc(C(C)(C)C)c2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5c(F)cc(F)cc5-c5cccc(C(C)(C)C)c5)ccc5ccc2c3c54)cc1
InChIInChI=1S/2C62H46F4N4/c1-61(2,3)42-18-10-38(11-19-42)51-32-44(63)34-53(65)59(51)69(47-24-8-37(36-67)9-25-47)55-30-16-40-15-29-50-56(31-17-41-14-28-49(55)57(40)58(41)50)70(48-26-22-46(68-7)23-27-48)60-52(33-45(64)35-54(60)66)39-12-20-43(21-13-39)62(4,5)6;1-61(2,3)42-12-8-10-40(30-42)51-32-44(63)34-53(65)59(51)69(47-22-14-37(36-67)15-23-47)55-28-18-38-17-27-50-56(29-19-39-16-26-49(55)57(38)58(39)50)70(48-24-20-46(68-7)21-25-48)60-52(33-45(64)35-54(60)66)41-11-9-13-43(31-41)62(4,5)6/h2*8-35H,1-6H3
InChIKeyKXGDWOITFOCGCM-UHFFFAOYSA-N
XLogP36.86
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms140
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001846.14
LogP ≤ 536.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
3-[2-(4-cyano-N-[6-(N-[2,4-difluoro-6-(3-isocyanophenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile
CID 58099480
4-[N-[6-(N-[2,4-difluoro-6-(3-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-6-(3-trimethylsilylphenyl)anilino]benzonitrile
CID 58099495
4-[N-[6-(N-[2,4-difluoro-6-(4-trimethylsilylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-6-(4-trimethylsilylphenyl)anilino]benzonitrile
CID 58099279
3-[2-(4-cyano-N-[6-(4-cyano-N-[2-(3-cyanophenyl)-4,6-difluorophenyl]anilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile
CID 88985069
4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-methylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-methylphenyl)anilino]benzonitrile
CID 88985122
4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-phenylphenyl)anilino]benzonitrile
CID 88985251
2-[2-(4-cyano-N-[6-(N-[2-(2-cyanophenyl)-4,6-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile
CID 58099452
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-(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
3-[N-[6-(N-[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-3-cyanoanilino)pyren-1-yl]-2,4-bis(4-tert-butylphenyl)-6-fluoroanilino]benzonitrile
CID 59358046
1-N,6-N-bis[3,5-bis(2,6-difluorophenyl)phenyl]-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine;4-[N-[6-(N-[3,5-bis(2,6-difluorophenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-3,5-bis(2,6-difluorophenyl)anilino]benzonitrile
CID 158076166

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc(N(c2c(F)cc(F)cc2-c2ccc(C(C)(C)C)cc2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5c(F)cc(F)cc5-c5ccc(C(C)(C)C)cc5)ccc5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2c(F)cc(F)cc2-c2cccc(C(C)(C)C)c2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5c(F)cc(F)cc5-c5cccc(C(C)(C)C)c5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 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?
The InChIKey is KXGDWOITFOCGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C62H46F4N4/c1-61(2,3)42-18-10-38(11-19-42)51-32-44(63)34-53(65)59(51)69(47-24-8-37(36-67)9-25-47)55-30-16-40-15-29-50-56(31-17-41-14-28-49(55)57(40)58(41)50)70(48-26-22-46(68-7)23-27-48)60-52(33-45(64)35-54(60)66)39-12-20-43(21-13-39)62(4,5)6;1-61(2,3)42-12-8-10-40(30-42)51-32-44(63)34-53(65)59(51)69(47-22-14-37(36-67)15-23-47)55-28-18-38-17-27-50-56(29-19-39-16-26-49(55)57(38)58(39)50)70(48-24-20-46(68-7)21-25-48)60-52(33-45(64)35-54(60)66)41-11-9-13-43(31-41)62(4,5)6/h2*8-35H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1846.14 g/mol, XLogP of 36.86, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159267160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).