2-ethynyl-3,6-diimino-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine

C38H56N8Si2 — CID 139186519

IUPAC2-ethynyl-3,6-diimino-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine
SMILES[H]/N=C1/C(N)=C(C#C[Si](C(C)C)(C(C)C)C(C)C)/C(=N\[H])C(N)=C1C#C.[H]/N=C1/C(N)=C(C#C[Si](C(C)C)(C(C)C)C(C)C)/C(=N\[H])C(N)=C1C#C
InChIInChI=1S/2C19H28N4Si/c2*1-8-14-16(20)18(22)15(19(23)17(14)21)9-10-24(11(2)3,12(4)5)13(6)7/h2*1,11-13,20,23H,21-22H2,2-7H3/b2*20-16+,23-19+
InChIKeyBXGXILRDOOXEQW-PIMOFJKWSA-N
MW681.09 g/mol
LogP6.64
Rot. Bonds6

About 2-ethynyl-3,6-diimino-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine

2-ethynyl-3,6-diimino-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine (PubChem CID 139186519) has the molecular formula C38H56N8Si2 and a molecular weight of 681.09 g/mol. Its IUPAC name is 2-ethynyl-3,6-diimino-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine.

Molecular Properties

Compound Name2-ethynyl-3,6-diimino-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine
PubChem CID139186519
Molecular FormulaC38H56N8Si2
Molecular Weight681.09 g/mol
Exact Mass680.42
IUPAC Name2-ethynyl-3,6-diimino-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine
SMILES[H]/N=C1/C(N)=C(C#C[Si](C(C)C)(C(C)C)C(C)C)/C(=N\[H])C(N)=C1C#C.[H]/N=C1/C(N)=C(C#C[Si](C(C)C)(C(C)C)C(C)C)/C(=N\[H])C(N)=C1C#C
InChIInChI=1S/2C19H28N4Si/c2*1-8-14-16(20)18(22)15(19(23)17(14)21)9-10-24(11(2)3,12(4)5)13(6)7/h2*1,11-13,20,23H,21-22H2,2-7H3/b2*20-16+,23-19+
InChIKeyBXGXILRDOOXEQW-PIMOFJKWSA-N
XLogP6.64
TPSA199.48 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.09
LogP ≤ 56.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,6-diimino-2-[2-tri(propan-2-yl)silylethyl]-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine
CID 139186517
2-[2,3-diethynyl-4,5,6-tris[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl-tri(propan-2-yl)silane
CID 10653117
2,3,4,5-tetrakis[2-tri(propan-2-yl)silylethynyl]cyclopenta-2,4-dien-1-one
CID 11136543
2-(2-ethynylcyclohexen-1-yl)ethynyl-tri(propan-2-yl)silane
CID 25139239
1,4-bis[2-tri(propan-2-yl)silylethynyl]naphthalene-2,3-diamine
CID 73211982
2-chloro-6-[2-tri(propan-2-yl)silylethynyl]aniline
CID 123985583
2-(3-tert-butyl-5-ethynylphenyl)ethynyl-tri(propan-2-yl)silane
CID 11099840
2-(6-ethynyl-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)ethynyl-tri(propan-2-yl)silane
CID 102419501
buta-1,3-diynyl-tri(propan-2-yl)silane
CID 11790402
tri(propan-2-yl)-[2-[4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]silane
CID 11657473
6-amino-5-[2-tri(propan-2-yl)silylethynyl]-1H-pyrimidin-2-one
CID 156692419
2-(3,5-diethyl-4-ethynylphenyl)ethynyl-tri(propan-2-yl)silane
CID 53259172

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-3,6-diimino-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine?
The IUPAC name of 2-ethynyl-3,6-diimino-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine (CID 139186519) is 2-ethynyl-3,6-diimino-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine.
What is the SMILES notation for 2-ethynyl-3,6-diimino-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine?
The canonical SMILES for 2-ethynyl-3,6-diimino-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine is [H]/N=C1/C(N)=C(C#C[Si](C(C)C)(C(C)C)C(C)C)/C(=N\[H])C(N)=C1C#C.[H]/N=C1/C(N)=C(C#C[Si](C(C)C)(C(C)C)C(C)C)/C(=N\[H])C(N)=C1C#C.
What is the InChIKey of 2-ethynyl-3,6-diimino-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine?
The InChIKey is BXGXILRDOOXEQW-PIMOFJKWSA-N. The full InChI is InChI=1S/2C19H28N4Si/c2*1-8-14-16(20)18(22)15(19(23)17(14)21)9-10-24(11(2)3,12(4)5)13(6)7/h2*1,11-13,20,23H,21-22H2,2-7H3/b2*20-16+,23-19+.
What are the key properties of 2-ethynyl-3,6-diimino-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine?
2-ethynyl-3,6-diimino-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine has a molecular weight of 681.09 g/mol, XLogP of 6.64, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-3,6-diimino-5-[2-tri(propan-2-yl)silylethynyl]cyclohexa-1,4-diene-1,4-diamine is sourced from PubChem (CID 139186519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).