4-[6-(2-cyano-4-isocyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-isocyanophenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile

C182H105F9N18 — CID 158421092

IUPAC4-[6-(2-cyano-4-isocyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-isocyanophenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile
SMILES[C-]#[N+]c1cc(C#N)ccc1-c1ccc2c(c1)c1ccccc1n2-c1c(-c2cccc(C)c2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1cccc(C(F)(F)F)c1.[C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4)ccc2n3-c2c(-c3cccc(C)c3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cccc(C(F)(F)F)c2)cc1.[C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C(F)(F)F)c3)c2-n2c3ccc(-c4ccc([N+]#[C-])cc4C#N)cc3c3cc(-c4ccc(C#N)cc4[N+]#[C-])ccc32)c1
InChIInChI=1S/C64H33F3N8.C62H38F3N5.C56H34F3N5/c1-70-49-19-11-17-43(30-49)54-35-46(58-36-57(40-12-6-4-7-13-40)73-63(74-58)41-14-8-5-9-15-41)34-53(42-16-10-18-48(29-42)64(65,66)67)62(54)75-60-26-21-44(51-25-23-50(71-2)31-47(51)38-69)32-55(60)56-33-45(22-27-61(56)75)52-24-20-39(37-68)28-59(52)72-3;1-39-11-9-16-47(31-39)52-35-49(57-37-56(43-12-5-3-6-13-43)68-61(69-57)44-14-7-4-8-15-44)36-53(48-17-10-18-50(32-48)62(63,64)65)60(52)70-58-29-25-45(41-21-19-40(38-66)20-22-41)33-54(58)55-34-46(26-30-59(55)70)42-23-27-51(67-2)28-24-42;1-35-13-11-18-39(27-35)46-31-42(50-33-49(37-14-5-3-6-15-37)62-55(63-50)38-16-7-4-8-17-38)32-47(40-19-12-20-43(29-40)56(57,58)59)54(46)64-52-22-10-9-21-45(52)48-30-41(24-26-53(48)64)44-25-23-36(34-60)28-51(44)61-2/h4-36H;3-37H,1H3;3-33H,1H3
InChIKeyHAMPVYJRKQNZIY-UHFFFAOYSA-N
MW2714.95 g/mol
LogP49.98
Rot. Bonds23

About 4-[6-(2-cyano-4-isocyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-isocyanophenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile

4-[6-(2-cyano-4-isocyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-isocyanophenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile (PubChem CID 158421092) has the molecular formula C182H105F9N18 and a molecular weight of 2714.95 g/mol. Its IUPAC name is 4-[6-(2-cyano-4-isocyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-isocyanophenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(2-cyano-4-isocyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-isocyanophenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile
PubChem CID158421092
Molecular FormulaC182H105F9N18
Molecular Weight2714.95 g/mol
Exact Mass2712.86
IUPAC Name4-[6-(2-cyano-4-isocyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-isocyanophenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile
SMILES[C-]#[N+]c1cc(C#N)ccc1-c1ccc2c(c1)c1ccccc1n2-c1c(-c2cccc(C)c2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1cccc(C(F)(F)F)c1.[C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4)ccc2n3-c2c(-c3cccc(C)c3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cccc(C(F)(F)F)c2)cc1.[C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C(F)(F)F)c3)c2-n2c3ccc(-c4ccc([N+]#[C-])cc4C#N)cc3c3cc(-c4ccc(C#N)cc4[N+]#[C-])ccc32)c1
InChIInChI=1S/C64H33F3N8.C62H38F3N5.C56H34F3N5/c1-70-49-19-11-17-43(30-49)54-35-46(58-36-57(40-12-6-4-7-13-40)73-63(74-58)41-14-8-5-9-15-41)34-53(42-16-10-18-48(29-42)64(65,66)67)62(54)75-60-26-21-44(51-25-23-50(71-2)31-47(51)38-69)32-55(60)56-33-45(22-27-61(56)75)52-24-20-39(37-68)28-59(52)72-3;1-39-11-9-16-47(31-39)52-35-49(57-37-56(43-12-5-3-6-13-43)68-61(69-57)44-14-7-4-8-15-44)36-53(48-17-10-18-50(32-48)62(63,64)65)60(52)70-58-29-25-45(41-21-19-40(38-66)20-22-41)33-54(58)55-34-46(26-30-59(55)70)42-23-27-51(67-2)28-24-42;1-35-13-11-18-39(27-35)46-31-42(50-33-49(37-14-5-3-6-15-37)62-55(63-50)38-16-7-4-8-17-38)32-47(40-19-12-20-43(29-40)56(57,58)59)54(46)64-52-22-10-9-21-45(52)48-30-41(24-26-53(48)64)44-25-23-36(34-60)28-51(44)61-2/h4-36H;3-37H,1H3;3-33H,1H3
InChIKeyHAMPVYJRKQNZIY-UHFFFAOYSA-N
XLogP49.98
TPSA209.09 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms209
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002714.95
LogP ≤ 549.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[6-(2-cyano-4-isocyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-isocyanophenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-cyano-4-isocyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-isocyanophenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile?
The IUPAC name of 4-[6-(2-cyano-4-isocyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-isocyanophenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile (CID 158421092) is 4-[6-(2-cyano-4-isocyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-isocyanophenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[6-(2-cyano-4-isocyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-isocyanophenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile?
The canonical SMILES for 4-[6-(2-cyano-4-isocyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-isocyanophenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile is [C-]#[N+]c1cc(C#N)ccc1-c1ccc2c(c1)c1ccccc1n2-c1c(-c2cccc(C)c2)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1cccc(C(F)(F)F)c1.[C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4)ccc2n3-c2c(-c3cccc(C)c3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cccc(C(F)(F)F)c2)cc1.[C-]#[N+]c1cccc(-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cccc(C(F)(F)F)c3)c2-n2c3ccc(-c4ccc([N+]#[C-])cc4C#N)cc3c3cc(-c4ccc(C#N)cc4[N+]#[C-])ccc32)c1.
What is the InChIKey of 4-[6-(2-cyano-4-isocyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-isocyanophenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile?
The InChIKey is HAMPVYJRKQNZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H33F3N8.C62H38F3N5.C56H34F3N5/c1-70-49-19-11-17-43(30-49)54-35-46(58-36-57(40-12-6-4-7-13-40)73-63(74-58)41-14-8-5-9-15-41)34-53(42-16-10-18-48(29-42)64(65,66)67)62(54)75-60-26-21-44(51-25-23-50(71-2)31-47(51)38-69)32-55(60)56-33-45(22-27-61(56)75)52-24-20-39(37-68)28-59(52)72-3;1-39-11-9-16-47(31-39)52-35-49(57-37-56(43-12-5-3-6-13-43)68-61(69-57)44-14-7-4-8-15-44)36-53(48-17-10-18-50(32-48)62(63,64)65)60(52)70-58-29-25-45(41-21-19-40(38-66)20-22-41)33-54(58)55-34-46(26-30-59(55)70)42-23-27-51(67-2)28-24-42;1-35-13-11-18-39(27-35)46-31-42(50-33-49(37-14-5-3-6-15-37)62-55(63-50)38-16-7-4-8-17-38)32-47(40-19-12-20-43(29-40)56(57,58)59)54(46)64-52-22-10-9-21-45(52)48-30-41(24-26-53(48)64)44-25-23-36(34-60)28-51(44)61-2/h4-36H;3-37H,1H3;3-33H,1H3.
What are the key properties of 4-[6-(2-cyano-4-isocyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-isocyanophenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile?
4-[6-(2-cyano-4-isocyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-isocyanophenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile has a molecular weight of 2714.95 g/mol, XLogP of 49.98, 23 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-cyano-4-isocyanophenyl)-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-isocyanophenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(3-methylphenyl)-6-[3-(trifluoromethyl)phenyl]phenyl]-6-(4-isocyanophenyl)carbazol-3-yl]benzonitrile is sourced from PubChem (CID 158421092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).