CID 123992515

C44H67N6O7Si6 — CID 123992515

IUPAC—
SMILESCc1cc(CCC[Si](C)(C)O[Si](C)(O)CC[Si](C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCc2cc(C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C44H67N6O7Si6/c1-33-29-35(43(51)41(31-33)49-45-37-21-13-14-22-38(37)46-49)19-17-26-59(4,5)55-62(10,11)57-61(8,9)54-58(3)25-28-63(12,53)56-60(6,7)27-18-20-36-30-34(2)32-42(44(36)52)50-47-39-23-15-16-24-40(39)48-50/h13-16,21-24,29-32,51-53H,17-20,25-28H2,1-12H3
InChIKeyRCJHKWPPNJAUJU-UHFFFAOYSA-N
MW960.57 g/mol
LogP10.31
Rot. Bonds21

About CID 123992515

CID 123992515 (PubChem CID 123992515) has the molecular formula C44H67N6O7Si6 and a molecular weight of 960.57 g/mol.

Molecular Properties

Compound NameCID 123992515
PubChem CID123992515
Molecular FormulaC44H67N6O7Si6
Molecular Weight960.57 g/mol
Exact Mass959.37
IUPAC Name—
SMILESCc1cc(CCC[Si](C)(C)O[Si](C)(O)CC[Si](C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCc2cc(C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C44H67N6O7Si6/c1-33-29-35(43(51)41(31-33)49-45-37-21-13-14-22-38(37)46-49)19-17-26-59(4,5)55-62(10,11)57-61(8,9)54-58(3)25-28-63(12,53)56-60(6,7)27-18-20-36-30-34(2)32-42(44(36)52)50-47-39-23-15-16-24-40(39)48-50/h13-16,21-24,29-32,51-53H,17-20,25-28H2,1-12H3
InChIKeyRCJHKWPPNJAUJU-UHFFFAOYSA-N
XLogP10.31
TPSA159.03 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.57
LogP ≤ 510.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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 123992515?
The IUPAC name of CID 123992515 (CID 123992515) is not available.
What is the SMILES notation for CID 123992515?
The canonical SMILES for CID 123992515 is Cc1cc(CCC[Si](C)(C)O[Si](C)(O)CC[Si](C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCc2cc(C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of CID 123992515?
The InChIKey is RCJHKWPPNJAUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H67N6O7Si6/c1-33-29-35(43(51)41(31-33)49-45-37-21-13-14-22-38(37)46-49)19-17-26-59(4,5)55-62(10,11)57-61(8,9)54-58(3)25-28-63(12,53)56-60(6,7)27-18-20-36-30-34(2)32-42(44(36)52)50-47-39-23-15-16-24-40(39)48-50/h13-16,21-24,29-32,51-53H,17-20,25-28H2,1-12H3.
What are the key properties of CID 123992515?
CID 123992515 has a molecular weight of 960.57 g/mol, XLogP of 10.31, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123992515 is sourced from PubChem (CID 123992515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).