CID 123412458

C26H46BNO2P — CID 123412458

IUPAC—
SMILESCC1CCC2C(C1)OC1CC(C)CC3C4CC([B]OC(C)(C)C(C)(C)P)CCC4N2C13
InChIInChI=1S/C26H46BNO2P/c1-15-7-9-21-22(12-15)29-23-13-16(2)11-19-18-14-17(8-10-20(18)28(21)24(19)23)27-30-25(3,4)26(5,6)31/h15-24H,7-14,31H2,1-6H3
InChIKeyHEQYPNVUPBKIDO-UHFFFAOYSA-N
MW446.45 g/mol
LogP5.70
Rot. Bonds4

About CID 123412458

CID 123412458 (PubChem CID 123412458) has the molecular formula C26H46BNO2P and a molecular weight of 446.45 g/mol.

Molecular Properties

Compound NameCID 123412458
PubChem CID123412458
Molecular FormulaC26H46BNO2P
Molecular Weight446.45 g/mol
Exact Mass446.34
IUPAC Name—
SMILESCC1CCC2C(C1)OC1CC(C)CC3C4CC([B]OC(C)(C)C(C)(C)P)CCC4N2C13
InChIInChI=1S/C26H46BNO2P/c1-15-7-9-21-22(12-15)29-23-13-16(2)11-19-18-14-17(8-10-20(18)28(21)24(19)23)27-30-25(3,4)26(5,6)31/h15-24H,7-14,31H2,1-6H3
InChIKeyHEQYPNVUPBKIDO-UHFFFAOYSA-N
XLogP5.70
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123412458?
The IUPAC name of CID 123412458 (CID 123412458) is not available.
What is the SMILES notation for CID 123412458?
The canonical SMILES for CID 123412458 is CC1CCC2C(C1)OC1CC(C)CC3C4CC([B]OC(C)(C)C(C)(C)P)CCC4N2C13.
What is the InChIKey of CID 123412458?
The InChIKey is HEQYPNVUPBKIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46BNO2P/c1-15-7-9-21-22(12-15)29-23-13-16(2)11-19-18-14-17(8-10-20(18)28(21)24(19)23)27-30-25(3,4)26(5,6)31/h15-24H,7-14,31H2,1-6H3.
What are the key properties of CID 123412458?
CID 123412458 has a molecular weight of 446.45 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123412458 is sourced from PubChem (CID 123412458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).