CID 6849996

C36H54N2O2Sn — CID 6849996

IUPAC—
SMILESCC(C)(C)C1=CC(=CNC2CCCCC2NC=C2C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.[Sn]
InChIInChI=1S/C36H54N2O2.Sn/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;/h17-22,29-30,37-38H,13-16H2,1-12H3;
InChIKeyDRPWXRZHBNITIC-UHFFFAOYSA-N
MW665.55 g/mol
LogP7.92
Rot. Bonds4

About CID 6849996

CID 6849996 (PubChem CID 6849996) has the molecular formula C36H54N2O2Sn and a molecular weight of 665.55 g/mol.

Molecular Properties

Compound NameCID 6849996
PubChem CID6849996
Molecular FormulaC36H54N2O2Sn
Molecular Weight665.55 g/mol
Exact Mass666.32
IUPAC Name—
SMILESCC(C)(C)C1=CC(=CNC2CCCCC2NC=C2C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.[Sn]
InChIInChI=1S/C36H54N2O2.Sn/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;/h17-22,29-30,37-38H,13-16H2,1-12H3;
InChIKeyDRPWXRZHBNITIC-UHFFFAOYSA-N
XLogP7.92
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.55
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 6849996?
The IUPAC name of CID 6849996 (CID 6849996) is not available.
What is the SMILES notation for CID 6849996?
The canonical SMILES for CID 6849996 is CC(C)(C)C1=CC(=CNC2CCCCC2NC=C2C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.[Sn].
What is the InChIKey of CID 6849996?
The InChIKey is DRPWXRZHBNITIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O2.Sn/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;/h17-22,29-30,37-38H,13-16H2,1-12H3;.
What are the key properties of CID 6849996?
CID 6849996 has a molecular weight of 665.55 g/mol, XLogP of 7.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6849996 is sourced from PubChem (CID 6849996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).