CID 172940900

C84H79ClN10O3Si — CID 172940900

IUPAC—
SMILESC=C=N[Si](C)(C)C.CNO.Cl.[C-]#[N+]/N=C1\c2cc(-c3cccc([N+]#[C-])c3)ccc2CC12CCc1ccccc1C2.[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCc4ccccc4C2)C3)c1.[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(N=C(N)N(C)O2)C2(CCc4ccccc4C2)C3)c1
InChIInChI=1S/C27H24N4O.C26H19N3.C25H19NO.C5H11NSi.CH5NO.ClH/c1-29-23-9-5-8-19(14-23)20-10-11-22-17-26(13-12-18-6-3-4-7-21(18)16-26)27(24(22)15-20)30-25(28)31(2)32-27;1-27-23-9-5-8-19(14-23)20-10-11-22-17-26(25(29-28-2)24(22)15-20)13-12-18-6-3-4-7-21(18)16-26;1-26-22-8-4-7-18(13-22)19-9-10-21-16-25(24(27)23(21)14-19)12-11-17-5-2-3-6-20(17)15-25;1-5-6-7(2,3)4;1-2-3;/h3-11,14-15H,12-13,16-17H2,2H3,(H2,28,30);3-11,14-15H,12-13,16-17H2;2-10,13-14H,11-12,15-16H2;1H2,2-4H3;2-3H,1H3;1H/b;29-25+;;;;
InChIKeyNLVJDDRJEZDYQN-CUTYGYFASA-N
MW1340.16 g/mol
LogP18.75
Rot. Bonds4

About CID 172940900

CID 172940900 (PubChem CID 172940900) has the molecular formula C84H79ClN10O3Si and a molecular weight of 1340.16 g/mol.

Molecular Properties

Compound NameCID 172940900
PubChem CID172940900
Molecular FormulaC84H79ClN10O3Si
Molecular Weight1340.16 g/mol
Exact Mass1338.58
IUPAC Name—
SMILESC=C=N[Si](C)(C)C.CNO.Cl.[C-]#[N+]/N=C1\c2cc(-c3cccc([N+]#[C-])c3)ccc2CC12CCc1ccccc1C2.[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCc4ccccc4C2)C3)c1.[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(N=C(N)N(C)O2)C2(CCc4ccccc4C2)C3)c1
InChIInChI=1S/C27H24N4O.C26H19N3.C25H19NO.C5H11NSi.CH5NO.ClH/c1-29-23-9-5-8-19(14-23)20-10-11-22-17-26(13-12-18-6-3-4-7-21(18)16-26)27(24(22)15-20)30-25(28)31(2)32-27;1-27-23-9-5-8-19(14-23)20-10-11-22-17-26(25(29-28-2)24(22)15-20)13-12-18-6-3-4-7-21(18)16-26;1-26-22-8-4-7-18(13-22)19-9-10-21-16-25(24(27)23(21)14-19)12-11-17-5-2-3-6-20(17)15-25;1-5-6-7(2,3)4;1-2-3;/h3-11,14-15H,12-13,16-17H2,2H3,(H2,28,30);3-11,14-15H,12-13,16-17H2;2-10,13-14H,11-12,15-16H2;1H2,2-4H3;2-3H,1H3;1H/b;29-25+;;;;
InChIKeyNLVJDDRJEZDYQN-CUTYGYFASA-N
XLogP18.75
TPSA142.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001340.16
LogP ≤ 518.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172940900?
The IUPAC name of CID 172940900 (CID 172940900) is not available.
What is the SMILES notation for CID 172940900?
The canonical SMILES for CID 172940900 is C=C=N[Si](C)(C)C.CNO.Cl.[C-]#[N+]/N=C1\c2cc(-c3cccc([N+]#[C-])c3)ccc2CC12CCc1ccccc1C2.[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCc4ccccc4C2)C3)c1.[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(N=C(N)N(C)O2)C2(CCc4ccccc4C2)C3)c1.
What is the InChIKey of CID 172940900?
The InChIKey is NLVJDDRJEZDYQN-CUTYGYFASA-N. The full InChI is InChI=1S/C27H24N4O.C26H19N3.C25H19NO.C5H11NSi.CH5NO.ClH/c1-29-23-9-5-8-19(14-23)20-10-11-22-17-26(13-12-18-6-3-4-7-21(18)16-26)27(24(22)15-20)30-25(28)31(2)32-27;1-27-23-9-5-8-19(14-23)20-10-11-22-17-26(25(29-28-2)24(22)15-20)13-12-18-6-3-4-7-21(18)16-26;1-26-22-8-4-7-18(13-22)19-9-10-21-16-25(24(27)23(21)14-19)12-11-17-5-2-3-6-20(17)15-25;1-5-6-7(2,3)4;1-2-3;/h3-11,14-15H,12-13,16-17H2,2H3,(H2,28,30);3-11,14-15H,12-13,16-17H2;2-10,13-14H,11-12,15-16H2;1H2,2-4H3;2-3H,1H3;1H/b;29-25+;;;;.
What are the key properties of CID 172940900?
CID 172940900 has a molecular weight of 1340.16 g/mol, XLogP of 18.75, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172940900 is sourced from PubChem (CID 172940900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).