CID 71770875

C18H29BN2P — CID 71770875

IUPAC—
SMILESCCN(CC)P(C1C=Cc2ccccc2C1)N(CC)CC.[B]
InChIInChI=1S/C18H29N2P.B/c1-5-19(6-2)21(20(7-3)8-4)18-14-13-16-11-9-10-12-17(16)15-18;/h9-14,18H,5-8,15H2,1-4H3;
InChIKeyJQOOBUYLXMVSRD-UHFFFAOYSA-N
MW315.23 g/mol
LogP4.24
Rot. Bonds7

About CID 71770875

CID 71770875 (PubChem CID 71770875) has the molecular formula C18H29BN2P and a molecular weight of 315.23 g/mol.

Molecular Properties

Compound NameCID 71770875
PubChem CID71770875
Molecular FormulaC18H29BN2P
Molecular Weight315.23 g/mol
Exact Mass315.22
IUPAC Name—
SMILESCCN(CC)P(C1C=Cc2ccccc2C1)N(CC)CC.[B]
InChIInChI=1S/C18H29N2P.B/c1-5-19(6-2)21(20(7-3)8-4)18-14-13-16-11-9-10-12-17(16)15-18;/h9-14,18H,5-8,15H2,1-4H3;
InChIKeyJQOOBUYLXMVSRD-UHFFFAOYSA-N
XLogP4.24
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 71770875?
The IUPAC name of CID 71770875 (CID 71770875) is not available.
What is the SMILES notation for CID 71770875?
The canonical SMILES for CID 71770875 is CCN(CC)P(C1C=Cc2ccccc2C1)N(CC)CC.[B].
What is the InChIKey of CID 71770875?
The InChIKey is JQOOBUYLXMVSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N2P.B/c1-5-19(6-2)21(20(7-3)8-4)18-14-13-16-11-9-10-12-17(16)15-18;/h9-14,18H,5-8,15H2,1-4H3;.
What are the key properties of CID 71770875?
CID 71770875 has a molecular weight of 315.23 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71770875 is sourced from PubChem (CID 71770875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).