CID 163679963

C42H46O7S2Si2+2 — CID 163679963

IUPAC—
SMILESC[Si+]O[SH+]OCCOc1ccc(C2(c3ccc(OCCOS[OH+][Si-](C)(C)C)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C4(C)C)cc1
InChIInChI=1S/C42H45O7S2Si2/c1-41(2)37-14-10-9-13-35(37)38-33-11-7-8-12-34(33)40-36(39(38)41)23-24-42(47-40,29-15-19-31(20-16-29)43-25-27-45-50-48-52-3)30-17-21-32(22-18-30)44-26-28-46-51-49-53(4,5)6/h7-24,49H,25-28H2,1-6H3/q+1/p+1
InChIKeyUTUWENBEBCAQTQ-UHFFFAOYSA-O
MW783.13 g/mol
LogP9.54
Rot. Bonds16

About CID 163679963

CID 163679963 (PubChem CID 163679963) has the molecular formula C42H46O7S2Si2+2 and a molecular weight of 783.13 g/mol.

Molecular Properties

Compound NameCID 163679963
PubChem CID163679963
Molecular FormulaC42H46O7S2Si2+2
Molecular Weight783.13 g/mol
Exact Mass782.22
IUPAC Name—
SMILESC[Si+]O[SH+]OCCOc1ccc(C2(c3ccc(OCCOS[OH+][Si-](C)(C)C)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C4(C)C)cc1
InChIInChI=1S/C42H45O7S2Si2/c1-41(2)37-14-10-9-13-35(37)38-33-11-7-8-12-34(33)40-36(39(38)41)23-24-42(47-40,29-15-19-31(20-16-29)43-25-27-45-50-48-52-3)30-17-21-32(22-18-30)44-26-28-46-51-49-53(4,5)6/h7-24,49H,25-28H2,1-6H3/q+1/p+1
InChIKeyUTUWENBEBCAQTQ-UHFFFAOYSA-O
XLogP9.54
TPSA68.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.13
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163679963?
The IUPAC name of CID 163679963 (CID 163679963) is not available.
What is the SMILES notation for CID 163679963?
The canonical SMILES for CID 163679963 is C[Si+]O[SH+]OCCOc1ccc(C2(c3ccc(OCCOS[OH+][Si-](C)(C)C)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C4(C)C)cc1.
What is the InChIKey of CID 163679963?
The InChIKey is UTUWENBEBCAQTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H45O7S2Si2/c1-41(2)37-14-10-9-13-35(37)38-33-11-7-8-12-34(33)40-36(39(38)41)23-24-42(47-40,29-15-19-31(20-16-29)43-25-27-45-50-48-52-3)30-17-21-32(22-18-30)44-26-28-46-51-49-53(4,5)6/h7-24,49H,25-28H2,1-6H3/q+1/p+1.
What are the key properties of CID 163679963?
CID 163679963 has a molecular weight of 783.13 g/mol, XLogP of 9.54, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163679963 is sourced from PubChem (CID 163679963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).