CID 159743458

C64H34Cl4F12N12OTi — CID 159743458

IUPAC—
SMILESCl[Ti](Cl)(Cl)Cl.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[C-]#[N+]/C(C#N)=C1\C=C(c2ccc([N+]#[C-])c(F)c2)C(=O)C=C1c1ccc(C#N)c(F)c1.[C-]#[N+]/C(c1c(F)c(F)c(C#N)c(F)c1F)=c1/cc(-c2ccc(C#N)c(F)c2)/c(=C(\C#N)[N+]#[C-])cc1-c1ccc([N+]#[C-])c(F)c1.[C-]#[N+]c1c(F)c(F)c(CC#N)c(F)c1F.[H][2H]
InChIInChI=1S/C32H8F6N6.C23H8F2N4O.C9H2F4N2.4ClH.Ti.8H2/c1-42-25-7-6-16(9-24(25)34)19-10-20(26(14-41)43-2)18(15-4-5-17(12-39)23(33)8-15)11-21(19)32(44-3)27-30(37)28(35)22(13-40)29(36)31(27)38;1-28-21-6-5-14(8-20(21)25)17-9-18(22(12-27)29-2)16(10-23(17)30)13-3-4-15(11-26)19(24)7-13;1-15-9-7(12)5(10)4(2-3-14)6(11)8(9)13;;;;;;;;;;;;;/h4-11H;3-10H;2H2;4*1H;;8*1H/q;;;;;;;+4;;;;;;;;/p-4/b26-20+,32-21-;22-18+;;;;;;;;;;;;;;/i;;;;;;;;7*1+1D;1+1
InChIKeyNCTFSLZJVPZGLZ-RMLBIWICSA-J
MW1419.81 g/mol
LogP19.49
Rot. Bonds6

About CID 159743458

CID 159743458 (PubChem CID 159743458) has the molecular formula C64H34Cl4F12N12OTi and a molecular weight of 1419.81 g/mol.

Molecular Properties

Compound NameCID 159743458
PubChem CID159743458
Molecular FormulaC64H34Cl4F12N12OTi
Molecular Weight1419.81 g/mol
Exact Mass1417.20
IUPAC Name—
SMILESCl[Ti](Cl)(Cl)Cl.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[C-]#[N+]/C(C#N)=C1\C=C(c2ccc([N+]#[C-])c(F)c2)C(=O)C=C1c1ccc(C#N)c(F)c1.[C-]#[N+]/C(c1c(F)c(F)c(C#N)c(F)c1F)=c1/cc(-c2ccc(C#N)c(F)c2)/c(=C(\C#N)[N+]#[C-])cc1-c1ccc([N+]#[C-])c(F)c1.[C-]#[N+]c1c(F)c(F)c(CC#N)c(F)c1F.[H][2H]
InChIInChI=1S/C32H8F6N6.C23H8F2N4O.C9H2F4N2.4ClH.Ti.8H2/c1-42-25-7-6-16(9-24(25)34)19-10-20(26(14-41)43-2)18(15-4-5-17(12-39)23(33)8-15)11-21(19)32(44-3)27-30(37)28(35)22(13-40)29(36)31(27)38;1-28-21-6-5-14(8-20(21)25)17-9-18(22(12-27)29-2)16(10-23(17)30)13-3-4-15(11-26)19(24)7-13;1-15-9-7(12)5(10)4(2-3-14)6(11)8(9)13;;;;;;;;;;;;;/h4-11H;3-10H;2H2;4*1H;;8*1H/q;;;;;;;+4;;;;;;;;/p-4/b26-20+,32-21-;22-18+;;;;;;;;;;;;;;/i;;;;;;;;7*1+1D;1+1
InChIKeyNCTFSLZJVPZGLZ-RMLBIWICSA-J
XLogP19.49
TPSA185.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001419.81
LogP ≤ 519.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(5Z,10E)-5,10-bis[cyano(isocyano)methylidene]-2-(3-fluoro-4-isocyanophenyl)indeno[2,1-a]inden-7-yl]-2-fluorobenzonitrile
CID 154603635
5-[(3Z,6Z)-4-(3-cyano-5-isocyanophenyl)-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]cyclohexa-1,4-dien-1-yl]benzene-1,3-dicarbonitrile
CID 123527535
5-[(3E,6Z)-3-[cyano(isocyano)methylidene]-6-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile
CID 123719569
4-[(3Z,6Z)-3-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-6-[cyano-[3-methyl-5-(trifluoromethyl)phenyl]methylidene]-4-(3-fluoro-4-isocyanophenyl)cyclohexa-1,4-dien-1-yl]-2-fluorobenzonitrile
CID 158039361
2-fluoro-4-[2-fluoro-4-[2-fluoro-4-[[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-isocyanophenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzonitrile;methanediamine
CID 162264311
(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-(4-fluoro-3-methylphenyl)cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 159512063
(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-isocyanomethylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]acetonitrile;4-[(Z)-[(4Z)-5-[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-2-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-isocyanomethyl]-2,3,5,6-tetrafluorobenzonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-[2-methyl-4,6-bis(trifluoromethyl)phenyl]methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]acetonitrile;(2Z)-2-[(4Z)-2-[3,5-bis(trifluoromethyl)phenyl]-4-[isocyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile
CID 158557906
4-[cyano-[2-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,6-trifluorophenyl)-isocyanomethylidene]cyclopropylidene]methyl]-2,3,5-trifluoro-6-methylbenzonitrile
CID 161424627
(1Z)-2-[4-[(3E)-1-cyano-3-[cyano(isocyano)methylidene]-5-fluoro-6-isocyanoinden-2-yl]phenyl]-1-[cyano(isocyano)methylidene]-6-fluoro-3-isocyanoindene-5-carbonitrile
CID 140846426
(3E,7E)-2-(4-cyanophenyl)-7-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[(4-cyano-2,3,5,6-tetrafluorophenyl)-isocyanomethylidene]-5-isocyano-6-(4-isocyanophenyl)-s-indacene-1-carbonitrile
CID 153492810
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-fluoro-5-(2,3,4,5,6-pentafluorophenyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123280289
(2E)-2-[(4Z)-4-[cyano-(2,3,5,6-tetrafluoro-4-isocyanophenyl)methylidene]-3-[4-methyl-3-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 158621562

Frequently Asked Questions

What is the IUPAC name of CID 159743458?
The IUPAC name of CID 159743458 (CID 159743458) is not available.
What is the SMILES notation for CID 159743458?
The canonical SMILES for CID 159743458 is Cl[Ti](Cl)(Cl)Cl.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[C-]#[N+]/C(C#N)=C1\C=C(c2ccc([N+]#[C-])c(F)c2)C(=O)C=C1c1ccc(C#N)c(F)c1.[C-]#[N+]/C(c1c(F)c(F)c(C#N)c(F)c1F)=c1/cc(-c2ccc(C#N)c(F)c2)/c(=C(\C#N)[N+]#[C-])cc1-c1ccc([N+]#[C-])c(F)c1.[C-]#[N+]c1c(F)c(F)c(CC#N)c(F)c1F.[H][2H].
What is the InChIKey of CID 159743458?
The InChIKey is NCTFSLZJVPZGLZ-RMLBIWICSA-J. The full InChI is InChI=1S/C32H8F6N6.C23H8F2N4O.C9H2F4N2.4ClH.Ti.8H2/c1-42-25-7-6-16(9-24(25)34)19-10-20(26(14-41)43-2)18(15-4-5-17(12-39)23(33)8-15)11-21(19)32(44-3)27-30(37)28(35)22(13-40)29(36)31(27)38;1-28-21-6-5-14(8-20(21)25)17-9-18(22(12-27)29-2)16(10-23(17)30)13-3-4-15(11-26)19(24)7-13;1-15-9-7(12)5(10)4(2-3-14)6(11)8(9)13;;;;;;;;;;;;;/h4-11H;3-10H;2H2;4*1H;;8*1H/q;;;;;;;+4;;;;;;;;/p-4/b26-20+,32-21-;22-18+;;;;;;;;;;;;;;/i;;;;;;;;7*1+1D;1+1.
What are the key properties of CID 159743458?
CID 159743458 has a molecular weight of 1419.81 g/mol, XLogP of 19.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159743458 is sourced from PubChem (CID 159743458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).