4-(4-tert-butylphenyl)-2,3,5,6-tetrafluorobenzonitrile;4-(4-tert-butylphenyl)-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile;3,6-ditert-butyl-9H-carbazole

C134H147F4N7 — CID 160954311

IUPAC4-(4-tert-butylphenyl)-2,3,5,6-tetrafluorobenzonitrile;4-(4-tert-butylphenyl)-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile;3,6-ditert-butyl-9H-carbazole
SMILESCC(C)(C)c1ccc(-c2c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(C#N)c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1.CC(C)(C)c1ccc(-c2c(F)c(F)c(C#N)c(F)c2F)cc1.CC(C)(C)c1ccc2[nH]c3ccc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C97H109N5.C20H25N.C17H13F4N/c1-89(2,3)58-30-28-57(29-31-58)84-87(101-80-44-36-63(94(16,17)18)52-71(80)72-53-64(95(19,20)21)37-45-81(72)101)85(99-76-40-32-59(90(4,5)6)48-67(76)68-49-60(91(7,8)9)33-41-77(68)99)75(56-98)86(100-78-42-34-61(92(10,11)12)50-69(78)70-51-62(93(13,14)15)35-43-79(70)100)88(84)102-82-46-38-65(96(22,23)24)54-73(82)74-55-66(97(25,26)27)39-47-83(74)102;1-19(2,3)13-7-9-17-15(11-13)16-12-14(20(4,5)6)8-10-18(16)21-17;1-17(2,3)10-6-4-9(5-7-10)12-15(20)13(18)11(8-22)14(19)16(12)21/h28-55H,1-27H3;7-12,21H,1-6H3;4-7H,1-3H3
InChIKeySWEHBCCFBRHTEV-UHFFFAOYSA-N
MW1931.69 g/mol
LogP38.29
Rot. Bonds6

About 4-(4-tert-butylphenyl)-2,3,5,6-tetrafluorobenzonitrile;4-(4-tert-butylphenyl)-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile;3,6-ditert-butyl-9H-carbazole

4-(4-tert-butylphenyl)-2,3,5,6-tetrafluorobenzonitrile;4-(4-tert-butylphenyl)-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile;3,6-ditert-butyl-9H-carbazole (PubChem CID 160954311) has the molecular formula C134H147F4N7 and a molecular weight of 1931.69 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2,3,5,6-tetrafluorobenzonitrile;4-(4-tert-butylphenyl)-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile;3,6-ditert-butyl-9H-carbazole.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2,3,5,6-tetrafluorobenzonitrile;4-(4-tert-butylphenyl)-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile;3,6-ditert-butyl-9H-carbazole
PubChem CID160954311
Molecular FormulaC134H147F4N7
Molecular Weight1931.69 g/mol
Exact Mass1930.17
IUPAC Name4-(4-tert-butylphenyl)-2,3,5,6-tetrafluorobenzonitrile;4-(4-tert-butylphenyl)-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile;3,6-ditert-butyl-9H-carbazole
SMILESCC(C)(C)c1ccc(-c2c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(C#N)c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1.CC(C)(C)c1ccc(-c2c(F)c(F)c(C#N)c(F)c2F)cc1.CC(C)(C)c1ccc2[nH]c3ccc(C(C)(C)C)cc3c2c1
InChIInChI=1S/C97H109N5.C20H25N.C17H13F4N/c1-89(2,3)58-30-28-57(29-31-58)84-87(101-80-44-36-63(94(16,17)18)52-71(80)72-53-64(95(19,20)21)37-45-81(72)101)85(99-76-40-32-59(90(4,5)6)48-67(76)68-49-60(91(7,8)9)33-41-77(68)99)75(56-98)86(100-78-42-34-61(92(10,11)12)50-69(78)70-51-62(93(13,14)15)35-43-79(70)100)88(84)102-82-46-38-65(96(22,23)24)54-73(82)74-55-66(97(25,26)27)39-47-83(74)102;1-19(2,3)13-7-9-17-15(11-13)16-12-14(20(4,5)6)8-10-18(16)21-17;1-17(2,3)10-6-4-9(5-7-10)12-15(20)13(18)11(8-22)14(19)16(12)21/h28-55H,1-27H3;7-12,21H,1-6H3;4-7H,1-3H3
InChIKeySWEHBCCFBRHTEV-UHFFFAOYSA-N
XLogP38.29
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms145
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001931.69
LogP ≤ 538.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-(4-tert-butylphenyl)-2,3,5,6-tetrafluorobenzonitrile;4-(4-tert-butylphenyl)-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile;3,6-ditert-butyl-9H-carbazole 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

5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 166806875
3,6-diphenyl-9H-carbazole;2,4,5-trifluoro-3,6-diphenylbenzonitrile;2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-diphenylbenzonitrile
CID 160794832
2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile
CID 137369191
4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 139559752
2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-pyrido[3,2-b]indol-5-ylphenyl)benzonitrile
CID 139507241
4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile
CID 168845296
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
2,3,5,6-tetra(carbazol-9-yl)-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 121303123
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 168845283
2,4-di(carbazol-9-yl)-3,5-difluoro-6-[3-[7-(trifluoromethyl)-9H-carbazol-2-yl]carbazol-9-yl]benzonitrile
CID 146532461
3,6-ditert-butyl-9-[6-(3-tert-butyl-6-methylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole
CID 153353487
3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 153496727

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2,3,5,6-tetrafluorobenzonitrile;4-(4-tert-butylphenyl)-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile;3,6-ditert-butyl-9H-carbazole?
The IUPAC name of 4-(4-tert-butylphenyl)-2,3,5,6-tetrafluorobenzonitrile;4-(4-tert-butylphenyl)-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile;3,6-ditert-butyl-9H-carbazole (CID 160954311) is 4-(4-tert-butylphenyl)-2,3,5,6-tetrafluorobenzonitrile;4-(4-tert-butylphenyl)-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile;3,6-ditert-butyl-9H-carbazole.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2,3,5,6-tetrafluorobenzonitrile;4-(4-tert-butylphenyl)-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile;3,6-ditert-butyl-9H-carbazole?
The canonical SMILES for 4-(4-tert-butylphenyl)-2,3,5,6-tetrafluorobenzonitrile;4-(4-tert-butylphenyl)-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile;3,6-ditert-butyl-9H-carbazole is CC(C)(C)c1ccc(-c2c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(C#N)c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1.CC(C)(C)c1ccc(-c2c(F)c(F)c(C#N)c(F)c2F)cc1.CC(C)(C)c1ccc2[nH]c3ccc(C(C)(C)C)cc3c2c1.
What is the InChIKey of 4-(4-tert-butylphenyl)-2,3,5,6-tetrafluorobenzonitrile;4-(4-tert-butylphenyl)-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile;3,6-ditert-butyl-9H-carbazole?
The InChIKey is SWEHBCCFBRHTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H109N5.C20H25N.C17H13F4N/c1-89(2,3)58-30-28-57(29-31-58)84-87(101-80-44-36-63(94(16,17)18)52-71(80)72-53-64(95(19,20)21)37-45-81(72)101)85(99-76-40-32-59(90(4,5)6)48-67(76)68-49-60(91(7,8)9)33-41-77(68)99)75(56-98)86(100-78-42-34-61(92(10,11)12)50-69(78)70-51-62(93(13,14)15)35-43-79(70)100)88(84)102-82-46-38-65(96(22,23)24)54-73(82)74-55-66(97(25,26)27)39-47-83(74)102;1-19(2,3)13-7-9-17-15(11-13)16-12-14(20(4,5)6)8-10-18(16)21-17;1-17(2,3)10-6-4-9(5-7-10)12-15(20)13(18)11(8-22)14(19)16(12)21/h28-55H,1-27H3;7-12,21H,1-6H3;4-7H,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)-2,3,5,6-tetrafluorobenzonitrile;4-(4-tert-butylphenyl)-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile;3,6-ditert-butyl-9H-carbazole?
4-(4-tert-butylphenyl)-2,3,5,6-tetrafluorobenzonitrile;4-(4-tert-butylphenyl)-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile;3,6-ditert-butyl-9H-carbazole has a molecular weight of 1931.69 g/mol, XLogP of 38.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2,3,5,6-tetrafluorobenzonitrile;4-(4-tert-butylphenyl)-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile;3,6-ditert-butyl-9H-carbazole is sourced from PubChem (CID 160954311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).