CID 166144917

C43H55N6O6SSi2 — CID 166144917

IUPAC—
SMILESCCn1c(-c2cccnc2[C@@](C)([Si])OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](C([Si]C)C(=O)N1CC[C@H]1CCOC)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIInChI=1S/C43H55N6O6SSi2/c1-8-47-34-14-13-26-21-29(34)31(36(47)28-11-9-17-44-38(28)43(4,57)54-6)23-42(2,3)25-55-41(52)32-12-10-18-49(46-32)39(50)30(22-35-45-33(26)24-56-35)37(58-7)40(51)48-19-15-27(48)16-20-53-5/h9,11,13-14,17,21,24,27,30,32,37,46H,8,10,12,15-16,18-20,22-23,25H2,1-7H3/t27-,30+,32-,37?,43+/m0/s1
InChIKeyVLIZBDMNFBFCPT-KCMJKNOKSA-N
MW840.19 g/mol
LogP5.79
Rot. Bonds10

About CID 166144917

CID 166144917 (PubChem CID 166144917) has the molecular formula C43H55N6O6SSi2 and a molecular weight of 840.19 g/mol.

Molecular Properties

Compound NameCID 166144917
PubChem CID166144917
Molecular FormulaC43H55N6O6SSi2
Molecular Weight840.19 g/mol
Exact Mass839.34
IUPAC Name—
SMILESCCn1c(-c2cccnc2[C@@](C)([Si])OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](C([Si]C)C(=O)N1CC[C@H]1CCOC)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIInChI=1S/C43H55N6O6SSi2/c1-8-47-34-14-13-26-21-29(34)31(36(47)28-11-9-17-44-38(28)43(4,57)54-6)23-42(2,3)25-55-41(52)32-12-10-18-49(46-32)39(50)30(22-35-45-33(26)24-56-35)37(58-7)40(51)48-19-15-27(48)16-20-53-5/h9,11,13-14,17,21,24,27,30,32,37,46H,8,10,12,15-16,18-20,22-23,25H2,1-7H3/t27-,30+,32-,37?,43+/m0/s1
InChIKeyVLIZBDMNFBFCPT-KCMJKNOKSA-N
XLogP5.79
TPSA128.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.19
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166144917?
The IUPAC name of CID 166144917 (CID 166144917) is not available.
What is the SMILES notation for CID 166144917?
The canonical SMILES for CID 166144917 is CCn1c(-c2cccnc2[C@@](C)([Si])OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](C([Si]C)C(=O)N1CC[C@H]1CCOC)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.
What is the InChIKey of CID 166144917?
The InChIKey is VLIZBDMNFBFCPT-KCMJKNOKSA-N. The full InChI is InChI=1S/C43H55N6O6SSi2/c1-8-47-34-14-13-26-21-29(34)31(36(47)28-11-9-17-44-38(28)43(4,57)54-6)23-42(2,3)25-55-41(52)32-12-10-18-49(46-32)39(50)30(22-35-45-33(26)24-56-35)37(58-7)40(51)48-19-15-27(48)16-20-53-5/h9,11,13-14,17,21,24,27,30,32,37,46H,8,10,12,15-16,18-20,22-23,25H2,1-7H3/t27-,30+,32-,37?,43+/m0/s1.
What are the key properties of CID 166144917?
CID 166144917 has a molecular weight of 840.19 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166144917 is sourced from PubChem (CID 166144917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).