(Z)-3-[4-[2-[5-[2-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]ethynyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]ethynyl]phenyl]-2-isocyanoprop-2-enenitrile;2,5-dibromo-1,1-dimethyl-3,4-diphenylsilole;(E)-3-(4-ethynylphenyl)-2-isocyanoprop-2-enenitrile

C72H48Br2N6Si2 — CID 163433912

IUPAC(Z)-3-[4-[2-[5-[2-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]ethynyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]ethynyl]phenyl]-2-isocyanoprop-2-enenitrile;2,5-dibromo-1,1-dimethyl-3,4-diphenylsilole;(E)-3-(4-ethynylphenyl)-2-isocyanoprop-2-enenitrile
SMILESC[Si]1(C)C(Br)=C(c2ccccc2)C(c2ccccc2)=C1Br.[C-]#[N+]/C(C#N)=C/c1ccc(C#C)cc1.[C-]#[N+]/C(C#N)=C\c1ccc(C#CC2=C(c3ccccc3)C(c3ccccc3)=C(C#Cc3ccc(/C=C(\C#N)[N+]#[C-])cc3)[Si]2(C)C)cc1
InChIInChI=1S/C42H26N4Si.C18H16Br2Si.C12H6N2/c1-45-37(29-43)27-33-19-15-31(16-20-33)23-25-39-41(35-11-7-5-8-12-35)42(36-13-9-6-10-14-36)40(47(39,3)4)26-24-32-17-21-34(22-18-32)28-38(30-44)46-2;1-21(2)17(19)15(13-9-5-3-6-10-13)16(18(21)20)14-11-7-4-8-12-14;1-3-10-4-6-11(7-5-10)8-12(9-13)14-2/h5-22,27-28H,3-4H3;3-12H,1-2H3;1,4-8H/b37-27-,38-28+;;12-8+
InChIKeyASVNQZGLNJQMDC-MBUDTRAYSA-N
MW1213.20 g/mol
LogP18.22
Rot. Bonds7

About (Z)-3-[4-[2-[5-[2-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]ethynyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]ethynyl]phenyl]-2-isocyanoprop-2-enenitrile;2,5-dibromo-1,1-dimethyl-3,4-diphenylsilole;(E)-3-(4-ethynylphenyl)-2-isocyanoprop-2-enenitrile

(Z)-3-[4-[2-[5-[2-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]ethynyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]ethynyl]phenyl]-2-isocyanoprop-2-enenitrile;2,5-dibromo-1,1-dimethyl-3,4-diphenylsilole;(E)-3-(4-ethynylphenyl)-2-isocyanoprop-2-enenitrile (PubChem CID 163433912) has the molecular formula C72H48Br2N6Si2 and a molecular weight of 1213.20 g/mol. Its IUPAC name is (Z)-3-[4-[2-[5-[2-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]ethynyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]ethynyl]phenyl]-2-isocyanoprop-2-enenitrile;2,5-dibromo-1,1-dimethyl-3,4-diphenylsilole;(E)-3-(4-ethynylphenyl)-2-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-[2-[5-[2-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]ethynyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]ethynyl]phenyl]-2-isocyanoprop-2-enenitrile;2,5-dibromo-1,1-dimethyl-3,4-diphenylsilole;(E)-3-(4-ethynylphenyl)-2-isocyanoprop-2-enenitrile
PubChem CID163433912
Molecular FormulaC72H48Br2N6Si2
Molecular Weight1213.20 g/mol
Exact Mass1210.18
IUPAC Name(Z)-3-[4-[2-[5-[2-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]ethynyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]ethynyl]phenyl]-2-isocyanoprop-2-enenitrile;2,5-dibromo-1,1-dimethyl-3,4-diphenylsilole;(E)-3-(4-ethynylphenyl)-2-isocyanoprop-2-enenitrile
SMILESC[Si]1(C)C(Br)=C(c2ccccc2)C(c2ccccc2)=C1Br.[C-]#[N+]/C(C#N)=C/c1ccc(C#C)cc1.[C-]#[N+]/C(C#N)=C\c1ccc(C#CC2=C(c3ccccc3)C(c3ccccc3)=C(C#Cc3ccc(/C=C(\C#N)[N+]#[C-])cc3)[Si]2(C)C)cc1
InChIInChI=1S/C42H26N4Si.C18H16Br2Si.C12H6N2/c1-45-37(29-43)27-33-19-15-31(16-20-33)23-25-39-41(35-11-7-5-8-12-35)42(36-13-9-6-10-14-36)40(47(39,3)4)26-24-32-17-21-34(22-18-32)28-38(30-44)46-2;1-21(2)17(19)15(13-9-5-3-6-10-13)16(18(21)20)14-11-7-4-8-12-14;1-3-10-4-6-11(7-5-10)8-12(9-13)14-2/h5-22,27-28H,3-4H3;3-12H,1-2H3;1,4-8H/b37-27-,38-28+;;12-8+
InChIKeyASVNQZGLNJQMDC-MBUDTRAYSA-N
XLogP18.22
TPSA84.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001213.20
LogP ≤ 518.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-[2-[5-[2-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]ethynyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]ethynyl]phenyl]-2-isocyanoprop-2-enenitrile;2,5-dibromo-1,1-dimethyl-3,4-diphenylsilole;(E)-3-(4-ethynylphenyl)-2-isocyanoprop-2-enenitrile with MolForge

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Related Compounds

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(Z)-3-(4-butylphenyl)-2-isocyanoprop-2-enenitrile
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4-[(Z)-2-isocyano-3-oxobut-1-enyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[2-[5-[2-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]ethynyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]ethynyl]phenyl]-2-isocyanoprop-2-enenitrile;2,5-dibromo-1,1-dimethyl-3,4-diphenylsilole;(E)-3-(4-ethynylphenyl)-2-isocyanoprop-2-enenitrile?
The IUPAC name of (Z)-3-[4-[2-[5-[2-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]ethynyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]ethynyl]phenyl]-2-isocyanoprop-2-enenitrile;2,5-dibromo-1,1-dimethyl-3,4-diphenylsilole;(E)-3-(4-ethynylphenyl)-2-isocyanoprop-2-enenitrile (CID 163433912) is (Z)-3-[4-[2-[5-[2-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]ethynyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]ethynyl]phenyl]-2-isocyanoprop-2-enenitrile;2,5-dibromo-1,1-dimethyl-3,4-diphenylsilole;(E)-3-(4-ethynylphenyl)-2-isocyanoprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-[2-[5-[2-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]ethynyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]ethynyl]phenyl]-2-isocyanoprop-2-enenitrile;2,5-dibromo-1,1-dimethyl-3,4-diphenylsilole;(E)-3-(4-ethynylphenyl)-2-isocyanoprop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-[2-[5-[2-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]ethynyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]ethynyl]phenyl]-2-isocyanoprop-2-enenitrile;2,5-dibromo-1,1-dimethyl-3,4-diphenylsilole;(E)-3-(4-ethynylphenyl)-2-isocyanoprop-2-enenitrile is C[Si]1(C)C(Br)=C(c2ccccc2)C(c2ccccc2)=C1Br.[C-]#[N+]/C(C#N)=C/c1ccc(C#C)cc1.[C-]#[N+]/C(C#N)=C\c1ccc(C#CC2=C(c3ccccc3)C(c3ccccc3)=C(C#Cc3ccc(/C=C(\C#N)[N+]#[C-])cc3)[Si]2(C)C)cc1.
What is the InChIKey of (Z)-3-[4-[2-[5-[2-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]ethynyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]ethynyl]phenyl]-2-isocyanoprop-2-enenitrile;2,5-dibromo-1,1-dimethyl-3,4-diphenylsilole;(E)-3-(4-ethynylphenyl)-2-isocyanoprop-2-enenitrile?
The InChIKey is ASVNQZGLNJQMDC-MBUDTRAYSA-N. The full InChI is InChI=1S/C42H26N4Si.C18H16Br2Si.C12H6N2/c1-45-37(29-43)27-33-19-15-31(16-20-33)23-25-39-41(35-11-7-5-8-12-35)42(36-13-9-6-10-14-36)40(47(39,3)4)26-24-32-17-21-34(22-18-32)28-38(30-44)46-2;1-21(2)17(19)15(13-9-5-3-6-10-13)16(18(21)20)14-11-7-4-8-12-14;1-3-10-4-6-11(7-5-10)8-12(9-13)14-2/h5-22,27-28H,3-4H3;3-12H,1-2H3;1,4-8H/b37-27-,38-28+;;12-8+.
What are the key properties of (Z)-3-[4-[2-[5-[2-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]ethynyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]ethynyl]phenyl]-2-isocyanoprop-2-enenitrile;2,5-dibromo-1,1-dimethyl-3,4-diphenylsilole;(E)-3-(4-ethynylphenyl)-2-isocyanoprop-2-enenitrile?
(Z)-3-[4-[2-[5-[2-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]ethynyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]ethynyl]phenyl]-2-isocyanoprop-2-enenitrile;2,5-dibromo-1,1-dimethyl-3,4-diphenylsilole;(E)-3-(4-ethynylphenyl)-2-isocyanoprop-2-enenitrile has a molecular weight of 1213.20 g/mol, XLogP of 18.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[2-[5-[2-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]ethynyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]ethynyl]phenyl]-2-isocyanoprop-2-enenitrile;2,5-dibromo-1,1-dimethyl-3,4-diphenylsilole;(E)-3-(4-ethynylphenyl)-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 163433912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).