2-[(3Z)-3-[cyano(isocyano)methylidene]-6-[9-[2-[(1E)-1-[cyano(isocyano)methylidene]-3-(diisocyanomethylidene)-2,2-dimethylinden-5-yl]carbazol-9-yl]carbazol-2-yl]-2,2-dimethylinden-1-ylidene]propanedinitrile;3-[9-[1-(3-isocyano-2-methylphenyl)carbazol-9-yl]carbazol-1-yl]-2-(trifluoromethyl)benzonitrile;2-[9-[1-(4-isocyano-2-pyridinyl)carbazol-9-yl]carbazol-1-yl]pyridine-4-carbonitrile

C134H75F3N20 — CID 160801615

IUPAC2-[(3Z)-3-[cyano(isocyano)methylidene]-6-[9-[2-[(1E)-1-[cyano(isocyano)methylidene]-3-(diisocyanomethylidene)-2,2-dimethylinden-5-yl]carbazol-9-yl]carbazol-2-yl]-2,2-dimethylinden-1-ylidene]propanedinitrile;3-[9-[1-(3-isocyano-2-methylphenyl)carbazol-9-yl]carbazol-1-yl]-2-(trifluoromethyl)benzonitrile;2-[9-[1-(4-isocyano-2-pyridinyl)carbazol-9-yl]carbazol-1-yl]pyridine-4-carbonitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1c2cc(-c3ccc4c5ccccc5n(-n5c6ccccc6c6ccc(-c7ccc8c(c7)C(=C(C#N)C#N)C(C)(C)/C8=C(\C#N)[N+]#[C-])cc65)c4c3)ccc2/C(=C(\C#N)[N+]#[C-])C1(C)C.[C-]#[N+]c1cccc(-c2cccc3c4ccccc4n(-n4c5ccccc5c5cccc(-c6cccc(C#N)c6C(F)(F)F)c54)c23)c1C.[C-]#[N+]c1ccnc(-c2cccc3c4ccccc4n(-n4c5ccccc5c5cccc(-c6cc(C#N)ccn6)c54)c23)c1
InChIInChI=1S/C58H32N10.C40H23F3N4.C36H20N6/c1-57(2)52(37(29-59)30-60)44-25-33(19-23-42(44)53(57)46(31-61)63-5)35-17-21-40-38-13-9-11-15-48(38)67(50(40)27-35)68-49-16-12-10-14-39(49)41-22-18-36(28-51(41)68)34-20-24-43-45(26-34)55(56(65-7)66-8)58(3,4)54(43)47(32-62)64-6;1-24-26(14-10-20-34(24)45-2)30-16-8-17-31-27-12-3-5-21-35(27)46(38(30)31)47-36-22-6-4-13-28(36)32-18-9-19-33(39(32)47)29-15-7-11-25(23-44)37(29)40(41,42)43;1-38-24-17-19-40-32(21-24)30-13-7-11-28-26-9-3-5-15-34(26)42(36(28)30)41-33-14-4-2-8-25(33)27-10-6-12-29(35(27)41)31-20-23(22-37)16-18-39-31/h9-28H,1-4H3;3-22H,1H3;2-21H/b53-46+,54-47-;;
InChIKeySDDKTKAQJVMJGI-QILMPSPSSA-N
MW2022.21 g/mol
LogP34.30
Rot. Bonds9

About 2-[(3Z)-3-[cyano(isocyano)methylidene]-6-[9-[2-[(1E)-1-[cyano(isocyano)methylidene]-3-(diisocyanomethylidene)-2,2-dimethylinden-5-yl]carbazol-9-yl]carbazol-2-yl]-2,2-dimethylinden-1-ylidene]propanedinitrile;3-[9-[1-(3-isocyano-2-methylphenyl)carbazol-9-yl]carbazol-1-yl]-2-(trifluoromethyl)benzonitrile;2-[9-[1-(4-isocyano-2-pyridinyl)carbazol-9-yl]carbazol-1-yl]pyridine-4-carbonitrile

2-[(3Z)-3-[cyano(isocyano)methylidene]-6-[9-[2-[(1E)-1-[cyano(isocyano)methylidene]-3-(diisocyanomethylidene)-2,2-dimethylinden-5-yl]carbazol-9-yl]carbazol-2-yl]-2,2-dimethylinden-1-ylidene]propanedinitrile;3-[9-[1-(3-isocyano-2-methylphenyl)carbazol-9-yl]carbazol-1-yl]-2-(trifluoromethyl)benzonitrile;2-[9-[1-(4-isocyano-2-pyridinyl)carbazol-9-yl]carbazol-1-yl]pyridine-4-carbonitrile (PubChem CID 160801615) has the molecular formula C134H75F3N20 and a molecular weight of 2022.21 g/mol. Its IUPAC name is 2-[(3Z)-3-[cyano(isocyano)methylidene]-6-[9-[2-[(1E)-1-[cyano(isocyano)methylidene]-3-(diisocyanomethylidene)-2,2-dimethylinden-5-yl]carbazol-9-yl]carbazol-2-yl]-2,2-dimethylinden-1-ylidene]propanedinitrile;3-[9-[1-(3-isocyano-2-methylphenyl)carbazol-9-yl]carbazol-1-yl]-2-(trifluoromethyl)benzonitrile;2-[9-[1-(4-isocyano-2-pyridinyl)carbazol-9-yl]carbazol-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3Z)-3-[cyano(isocyano)methylidene]-6-[9-[2-[(1E)-1-[cyano(isocyano)methylidene]-3-(diisocyanomethylidene)-2,2-dimethylinden-5-yl]carbazol-9-yl]carbazol-2-yl]-2,2-dimethylinden-1-ylidene]propanedinitrile;3-[9-[1-(3-isocyano-2-methylphenyl)carbazol-9-yl]carbazol-1-yl]-2-(trifluoromethyl)benzonitrile;2-[9-[1-(4-isocyano-2-pyridinyl)carbazol-9-yl]carbazol-1-yl]pyridine-4-carbonitrile
PubChem CID160801615
Molecular FormulaC134H75F3N20
Molecular Weight2022.21 g/mol
Exact Mass2020.64
IUPAC Name2-[(3Z)-3-[cyano(isocyano)methylidene]-6-[9-[2-[(1E)-1-[cyano(isocyano)methylidene]-3-(diisocyanomethylidene)-2,2-dimethylinden-5-yl]carbazol-9-yl]carbazol-2-yl]-2,2-dimethylinden-1-ylidene]propanedinitrile;3-[9-[1-(3-isocyano-2-methylphenyl)carbazol-9-yl]carbazol-1-yl]-2-(trifluoromethyl)benzonitrile;2-[9-[1-(4-isocyano-2-pyridinyl)carbazol-9-yl]carbazol-1-yl]pyridine-4-carbonitrile
SMILES[C-]#[N+]C([N+]#[C-])=C1c2cc(-c3ccc4c5ccccc5n(-n5c6ccccc6c6ccc(-c7ccc8c(c7)C(=C(C#N)C#N)C(C)(C)/C8=C(\C#N)[N+]#[C-])cc65)c4c3)ccc2/C(=C(\C#N)[N+]#[C-])C1(C)C.[C-]#[N+]c1cccc(-c2cccc3c4ccccc4n(-n4c5ccccc5c5cccc(-c6cccc(C#N)c6C(F)(F)F)c54)c23)c1C.[C-]#[N+]c1ccnc(-c2cccc3c4ccccc4n(-n4c5ccccc5c5cccc(-c6cc(C#N)ccn6)c54)c23)c1
InChIInChI=1S/C58H32N10.C40H23F3N4.C36H20N6/c1-57(2)52(37(29-59)30-60)44-25-33(19-23-42(44)53(57)46(31-61)63-5)35-17-21-40-38-13-9-11-15-48(38)67(50(40)27-35)68-49-16-12-10-14-39(49)41-22-18-36(28-51(41)68)34-20-24-43-45(26-34)55(56(65-7)66-8)58(3,4)54(43)47(32-62)64-6;1-24-26(14-10-20-34(24)45-2)30-16-8-17-31-27-12-3-5-21-35(27)46(38(30)31)47-36-22-6-4-13-28(36)32-18-9-19-33(39(32)47)29-15-7-11-25(23-44)37(29)40(41,42)43;1-38-24-17-19-40-32(21-24)30-13-7-11-28-26-9-3-5-15-34(26)42(36(28)30)41-33-14-4-2-8-25(33)27-10-6-12-29(35(27)41)31-20-23(22-37)16-18-39-31/h9-28H,1-4H3;3-22H,1H3;2-21H/b53-46+,54-47-;;
InChIKeySDDKTKAQJVMJGI-QILMPSPSSA-N
XLogP34.30
TPSA224.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002022.21
LogP ≤ 534.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-[9-[3-[2,7-Bis(trifluoromethyl)carbazol-9-yl]-2-cyano-5-pyridin-4-ylphenyl]-2,7-bis(trifluoromethyl)carbazol-3-yl]-6-(trifluoromethyl)carbazol-9-yl]-4-pyridin-4-yl-6-[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134302120
4-[2-Cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(2-phenylpyridin-4-yl)carbazol-9-yl]benzonitrile
CID 137381816
4-[2-Cyano-6-(trifluoromethyl)phenyl]-2-[2-(6-phenyl-3-pyridinyl)carbazol-9-yl]-6-[7-(6-phenyl-3-pyridinyl)-3,4-dihydrocarbazol-9-yl]benzonitrile
CID 137382187
4-[2-Cyano-6-(trifluoromethyl)phenyl]-2,6-bis[2-(6-phenylpyridin-3-yl)carbazol-9-yl]benzonitrile
CID 137384136
3-[5-[3-[3-[3-[5-Cyano-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2,4-bis(trifluoromethyl)phenyl]-2,6-bis(trifluoromethyl)phenyl]-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]-4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile
CID 138498994
5-[4-[3-Carbazol-9-yl-6-[3-[9-[6-carbazol-9-yl-9-[4-[4-pyridin-4-yl-2,5-bis(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]carbazol-3-yl]carbazol-9-yl]carbazol-9-yl]phenyl]-2-pyridin-2-ylbenzene-1,3-dicarbonitrile
CID 138700397
9-[2,6-Bis[4-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]pyridin-3-yl]-4-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-6-[2-[[3,5-dimethyl-4-[9-[3-[5-(trifluoromethyl)-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]-3-[4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]pyridin-3-yl]phenyl]pyridin-4-yl]carbazol-3-yl]phenyl]methyl]-3,5-dimethylphenyl]carbazole
CID 139313534
2-[3-[2-[3,5-Bis(trifluoromethyl)cyclohexyl]-6-[[4-[9-[5-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)-3-pyridinyl]-6-(2,4,6-trimethylphenyl)carbazol-3-yl]-3,5-dimethylphenyl]methyl]carbazol-9-yl]-5-[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146543793
2-[9-[4-(3-Carbazol-9-ylphenyl)pyrimidin-2-yl]carbazol-3-yl]-5-[9-[3-[6-(9,9-dimethylfluoren-2-yl)-2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]carbazol-3-yl]-9-(4-fluorophenyl)carbazole
CID 147165185
3,6-Ditert-butyl-9-[2-[4-[3-tert-butyl-6-[2-methyl-1-[6-phenyl-9-[2-[4-(3-phenylcarbazol-9-yl)pyridin-3-yl]-5-(trifluoromethyl)phenyl]carbazol-4-yl]propan-2-yl]carbazol-9-yl]pyridin-3-yl]-5-(trifluoromethyl)phenyl]carbazole
CID 156282682
5-[3-[4-(12,12-Dimethylindeno[1,2-c]carbazol-5-yl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole
CID 156282703
5-[2-[4-(12,12-Dimethylindeno[1,2-c]carbazol-5-yl)pyridin-2-yl]-4-(trifluoromethyl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole
CID 156282747

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-[cyano(isocyano)methylidene]-6-[9-[2-[(1E)-1-[cyano(isocyano)methylidene]-3-(diisocyanomethylidene)-2,2-dimethylinden-5-yl]carbazol-9-yl]carbazol-2-yl]-2,2-dimethylinden-1-ylidene]propanedinitrile;3-[9-[1-(3-isocyano-2-methylphenyl)carbazol-9-yl]carbazol-1-yl]-2-(trifluoromethyl)benzonitrile;2-[9-[1-(4-isocyano-2-pyridinyl)carbazol-9-yl]carbazol-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[(3Z)-3-[cyano(isocyano)methylidene]-6-[9-[2-[(1E)-1-[cyano(isocyano)methylidene]-3-(diisocyanomethylidene)-2,2-dimethylinden-5-yl]carbazol-9-yl]carbazol-2-yl]-2,2-dimethylinden-1-ylidene]propanedinitrile;3-[9-[1-(3-isocyano-2-methylphenyl)carbazol-9-yl]carbazol-1-yl]-2-(trifluoromethyl)benzonitrile;2-[9-[1-(4-isocyano-2-pyridinyl)carbazol-9-yl]carbazol-1-yl]pyridine-4-carbonitrile (CID 160801615) is 2-[(3Z)-3-[cyano(isocyano)methylidene]-6-[9-[2-[(1E)-1-[cyano(isocyano)methylidene]-3-(diisocyanomethylidene)-2,2-dimethylinden-5-yl]carbazol-9-yl]carbazol-2-yl]-2,2-dimethylinden-1-ylidene]propanedinitrile;3-[9-[1-(3-isocyano-2-methylphenyl)carbazol-9-yl]carbazol-1-yl]-2-(trifluoromethyl)benzonitrile;2-[9-[1-(4-isocyano-2-pyridinyl)carbazol-9-yl]carbazol-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3Z)-3-[cyano(isocyano)methylidene]-6-[9-[2-[(1E)-1-[cyano(isocyano)methylidene]-3-(diisocyanomethylidene)-2,2-dimethylinden-5-yl]carbazol-9-yl]carbazol-2-yl]-2,2-dimethylinden-1-ylidene]propanedinitrile;3-[9-[1-(3-isocyano-2-methylphenyl)carbazol-9-yl]carbazol-1-yl]-2-(trifluoromethyl)benzonitrile;2-[9-[1-(4-isocyano-2-pyridinyl)carbazol-9-yl]carbazol-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(3Z)-3-[cyano(isocyano)methylidene]-6-[9-[2-[(1E)-1-[cyano(isocyano)methylidene]-3-(diisocyanomethylidene)-2,2-dimethylinden-5-yl]carbazol-9-yl]carbazol-2-yl]-2,2-dimethylinden-1-ylidene]propanedinitrile;3-[9-[1-(3-isocyano-2-methylphenyl)carbazol-9-yl]carbazol-1-yl]-2-(trifluoromethyl)benzonitrile;2-[9-[1-(4-isocyano-2-pyridinyl)carbazol-9-yl]carbazol-1-yl]pyridine-4-carbonitrile is [C-]#[N+]C([N+]#[C-])=C1c2cc(-c3ccc4c5ccccc5n(-n5c6ccccc6c6ccc(-c7ccc8c(c7)C(=C(C#N)C#N)C(C)(C)/C8=C(\C#N)[N+]#[C-])cc65)c4c3)ccc2/C(=C(\C#N)[N+]#[C-])C1(C)C.[C-]#[N+]c1cccc(-c2cccc3c4ccccc4n(-n4c5ccccc5c5cccc(-c6cccc(C#N)c6C(F)(F)F)c54)c23)c1C.[C-]#[N+]c1ccnc(-c2cccc3c4ccccc4n(-n4c5ccccc5c5cccc(-c6cc(C#N)ccn6)c54)c23)c1.
What is the InChIKey of 2-[(3Z)-3-[cyano(isocyano)methylidene]-6-[9-[2-[(1E)-1-[cyano(isocyano)methylidene]-3-(diisocyanomethylidene)-2,2-dimethylinden-5-yl]carbazol-9-yl]carbazol-2-yl]-2,2-dimethylinden-1-ylidene]propanedinitrile;3-[9-[1-(3-isocyano-2-methylphenyl)carbazol-9-yl]carbazol-1-yl]-2-(trifluoromethyl)benzonitrile;2-[9-[1-(4-isocyano-2-pyridinyl)carbazol-9-yl]carbazol-1-yl]pyridine-4-carbonitrile?
The InChIKey is SDDKTKAQJVMJGI-QILMPSPSSA-N. The full InChI is InChI=1S/C58H32N10.C40H23F3N4.C36H20N6/c1-57(2)52(37(29-59)30-60)44-25-33(19-23-42(44)53(57)46(31-61)63-5)35-17-21-40-38-13-9-11-15-48(38)67(50(40)27-35)68-49-16-12-10-14-39(49)41-22-18-36(28-51(41)68)34-20-24-43-45(26-34)55(56(65-7)66-8)58(3,4)54(43)47(32-62)64-6;1-24-26(14-10-20-34(24)45-2)30-16-8-17-31-27-12-3-5-21-35(27)46(38(30)31)47-36-22-6-4-13-28(36)32-18-9-19-33(39(32)47)29-15-7-11-25(23-44)37(29)40(41,42)43;1-38-24-17-19-40-32(21-24)30-13-7-11-28-26-9-3-5-15-34(26)42(36(28)30)41-33-14-4-2-8-25(33)27-10-6-12-29(35(27)41)31-20-23(22-37)16-18-39-31/h9-28H,1-4H3;3-22H,1H3;2-21H/b53-46+,54-47-;;.
What are the key properties of 2-[(3Z)-3-[cyano(isocyano)methylidene]-6-[9-[2-[(1E)-1-[cyano(isocyano)methylidene]-3-(diisocyanomethylidene)-2,2-dimethylinden-5-yl]carbazol-9-yl]carbazol-2-yl]-2,2-dimethylinden-1-ylidene]propanedinitrile;3-[9-[1-(3-isocyano-2-methylphenyl)carbazol-9-yl]carbazol-1-yl]-2-(trifluoromethyl)benzonitrile;2-[9-[1-(4-isocyano-2-pyridinyl)carbazol-9-yl]carbazol-1-yl]pyridine-4-carbonitrile?
2-[(3Z)-3-[cyano(isocyano)methylidene]-6-[9-[2-[(1E)-1-[cyano(isocyano)methylidene]-3-(diisocyanomethylidene)-2,2-dimethylinden-5-yl]carbazol-9-yl]carbazol-2-yl]-2,2-dimethylinden-1-ylidene]propanedinitrile;3-[9-[1-(3-isocyano-2-methylphenyl)carbazol-9-yl]carbazol-1-yl]-2-(trifluoromethyl)benzonitrile;2-[9-[1-(4-isocyano-2-pyridinyl)carbazol-9-yl]carbazol-1-yl]pyridine-4-carbonitrile has a molecular weight of 2022.21 g/mol, XLogP of 34.30, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[cyano(isocyano)methylidene]-6-[9-[2-[(1E)-1-[cyano(isocyano)methylidene]-3-(diisocyanomethylidene)-2,2-dimethylinden-5-yl]carbazol-9-yl]carbazol-2-yl]-2,2-dimethylinden-1-ylidene]propanedinitrile;3-[9-[1-(3-isocyano-2-methylphenyl)carbazol-9-yl]carbazol-1-yl]-2-(trifluoromethyl)benzonitrile;2-[9-[1-(4-isocyano-2-pyridinyl)carbazol-9-yl]carbazol-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 160801615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).