CID 67500988

C42H60N6O6Si2 — CID 67500988

IUPAC—
SMILESCC(C)[Si]C(C)OCN(COC(C)[Si]C(C)C)c1cc(C2CN(C(=O)O)C(C(=O)O)C(C(C)(C)C)C2C(C)(C)C)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C42H60N6O6Si2/c1-24(2)55-26(5)53-22-46(23-54-27(6)56-25(3)4)34-18-33(45-38-30(20-44-48(34)38)29-17-28-15-13-14-16-32(28)43-19-29)31-21-47(40(51)52)37(39(49)50)36(42(10,11)12)35(31)41(7,8)9/h13-20,24-27,31,35-37H,21-23H2,1-12H3,(H,49,50)(H,51,52)
InChIKeyNUVLXZKHDMADGT-UHFFFAOYSA-N
MW801.15 g/mol
LogP8.31
Rot. Bonds14

About CID 67500988

CID 67500988 (PubChem CID 67500988) has the molecular formula C42H60N6O6Si2 and a molecular weight of 801.15 g/mol.

Molecular Properties

Compound NameCID 67500988
PubChem CID67500988
Molecular FormulaC42H60N6O6Si2
Molecular Weight801.15 g/mol
Exact Mass800.41
IUPAC Name—
SMILESCC(C)[Si]C(C)OCN(COC(C)[Si]C(C)C)c1cc(C2CN(C(=O)O)C(C(=O)O)C(C(C)(C)C)C2C(C)(C)C)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C42H60N6O6Si2/c1-24(2)55-26(5)53-22-46(23-54-27(6)56-25(3)4)34-18-33(45-38-30(20-44-48(34)38)29-17-28-15-13-14-16-32(28)43-19-29)31-21-47(40(51)52)37(39(49)50)36(42(10,11)12)35(31)41(7,8)9/h13-20,24-27,31,35-37H,21-23H2,1-12H3,(H,49,50)(H,51,52)
InChIKeyNUVLXZKHDMADGT-UHFFFAOYSA-N
XLogP8.31
TPSA142.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.15
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 67500988?
The IUPAC name of CID 67500988 (CID 67500988) is not available.
What is the SMILES notation for CID 67500988?
The canonical SMILES for CID 67500988 is CC(C)[Si]C(C)OCN(COC(C)[Si]C(C)C)c1cc(C2CN(C(=O)O)C(C(=O)O)C(C(C)(C)C)C2C(C)(C)C)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of CID 67500988?
The InChIKey is NUVLXZKHDMADGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N6O6Si2/c1-24(2)55-26(5)53-22-46(23-54-27(6)56-25(3)4)34-18-33(45-38-30(20-44-48(34)38)29-17-28-15-13-14-16-32(28)43-19-29)31-21-47(40(51)52)37(39(49)50)36(42(10,11)12)35(31)41(7,8)9/h13-20,24-27,31,35-37H,21-23H2,1-12H3,(H,49,50)(H,51,52).
What are the key properties of CID 67500988?
CID 67500988 has a molecular weight of 801.15 g/mol, XLogP of 8.31, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67500988 is sourced from PubChem (CID 67500988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).