CID 157022975

C38H38N4O5Si — CID 157022975

IUPAC—
SMILESO=C(NCCN1C(=O)C=CC1=O)c1ccc2c(c1)C1(OC2=O)c2cc3c(cc2[Si]2(CCCCC2)c2cc4c(cc21)CCCN4)NCCC3
InChIInChI=1S/C38H38N4O5Si/c43-34-10-11-35(44)42(34)15-14-41-36(45)25-8-9-26-27(20-25)38(47-37(26)46)28-18-23-6-4-12-39-30(23)21-32(28)48(16-2-1-3-17-48)33-22-31-24(19-29(33)38)7-5-13-40-31/h8-11,18-22,39-40H,1-7,12-17H2,(H,41,45)
InChIKeyNMNVLUGJZOKMNS-UHFFFAOYSA-N
MW658.83 g/mol
LogP3.58
Rot. Bonds4

About CID 157022975

CID 157022975 (PubChem CID 157022975) has the molecular formula C38H38N4O5Si and a molecular weight of 658.83 g/mol.

Molecular Properties

Compound NameCID 157022975
PubChem CID157022975
Molecular FormulaC38H38N4O5Si
Molecular Weight658.83 g/mol
Exact Mass658.26
IUPAC Name—
SMILESO=C(NCCN1C(=O)C=CC1=O)c1ccc2c(c1)C1(OC2=O)c2cc3c(cc2[Si]2(CCCCC2)c2cc4c(cc21)CCCN4)NCCC3
InChIInChI=1S/C38H38N4O5Si/c43-34-10-11-35(44)42(34)15-14-41-36(45)25-8-9-26-27(20-25)38(47-37(26)46)28-18-23-6-4-12-39-30(23)21-32(28)48(16-2-1-3-17-48)33-22-31-24(19-29(33)38)7-5-13-40-31/h8-11,18-22,39-40H,1-7,12-17H2,(H,41,45)
InChIKeyNMNVLUGJZOKMNS-UHFFFAOYSA-N
XLogP3.58
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.83
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157022975?
The IUPAC name of CID 157022975 (CID 157022975) is not available.
What is the SMILES notation for CID 157022975?
The canonical SMILES for CID 157022975 is O=C(NCCN1C(=O)C=CC1=O)c1ccc2c(c1)C1(OC2=O)c2cc3c(cc2[Si]2(CCCCC2)c2cc4c(cc21)CCCN4)NCCC3.
What is the InChIKey of CID 157022975?
The InChIKey is NMNVLUGJZOKMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O5Si/c43-34-10-11-35(44)42(34)15-14-41-36(45)25-8-9-26-27(20-25)38(47-37(26)46)28-18-23-6-4-12-39-30(23)21-32(28)48(16-2-1-3-17-48)33-22-31-24(19-29(33)38)7-5-13-40-31/h8-11,18-22,39-40H,1-7,12-17H2,(H,41,45).
What are the key properties of CID 157022975?
CID 157022975 has a molecular weight of 658.83 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157022975 is sourced from PubChem (CID 157022975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).