CID 161101027

C39H63BN3O12P — CID 161101027

IUPAC—
SMILES[B]P(C)C(=O)CCC(=O)C(CC(C)C)NC(=O)CCC(=O)CCC(NC(=O)CCC(=O)COCCOC)C(=O)CCC(=O)NC(CC(C)C)C(=O)CCC(C)=O
InChIInChI=1S/C39H63BN3O12P/c1-25(2)22-31(34(48)13-8-27(5)44)43-38(52)18-14-33(47)30(41-36(50)17-11-29(46)24-55-21-20-54-6)12-9-28(45)10-16-37(51)42-32(23-26(3)4)35(49)15-19-39(53)56(7)40/h25-26,30-32H,8-24H2,1-7H3,(H,41,50)(H,42,51)(H,43,52)
InChIKeyFLRGPDFIDJGYSK-UHFFFAOYSA-N
MW807.73 g/mol
LogP3.03
Rot. Bonds34

About CID 161101027

CID 161101027 (PubChem CID 161101027) has the molecular formula C39H63BN3O12P and a molecular weight of 807.73 g/mol.

Molecular Properties

Compound NameCID 161101027
PubChem CID161101027
Molecular FormulaC39H63BN3O12P
Molecular Weight807.73 g/mol
Exact Mass807.42
IUPAC Name—
SMILES[B]P(C)C(=O)CCC(=O)C(CC(C)C)NC(=O)CCC(=O)CCC(NC(=O)CCC(=O)COCCOC)C(=O)CCC(=O)NC(CC(C)C)C(=O)CCC(C)=O
InChIInChI=1S/C39H63BN3O12P/c1-25(2)22-31(34(48)13-8-27(5)44)43-38(52)18-14-33(47)30(41-36(50)17-11-29(46)24-55-21-20-54-6)12-9-28(45)10-16-37(51)42-32(23-26(3)4)35(49)15-19-39(53)56(7)40/h25-26,30-32H,8-24H2,1-7H3,(H,41,50)(H,42,51)(H,43,52)
InChIKeyFLRGPDFIDJGYSK-UHFFFAOYSA-N
XLogP3.03
TPSA225.25 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.73
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 161101027?
The IUPAC name of CID 161101027 (CID 161101027) is not available.
What is the SMILES notation for CID 161101027?
The canonical SMILES for CID 161101027 is [B]P(C)C(=O)CCC(=O)C(CC(C)C)NC(=O)CCC(=O)CCC(NC(=O)CCC(=O)COCCOC)C(=O)CCC(=O)NC(CC(C)C)C(=O)CCC(C)=O.
What is the InChIKey of CID 161101027?
The InChIKey is FLRGPDFIDJGYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H63BN3O12P/c1-25(2)22-31(34(48)13-8-27(5)44)43-38(52)18-14-33(47)30(41-36(50)17-11-29(46)24-55-21-20-54-6)12-9-28(45)10-16-37(51)42-32(23-26(3)4)35(49)15-19-39(53)56(7)40/h25-26,30-32H,8-24H2,1-7H3,(H,41,50)(H,42,51)(H,43,52).
What are the key properties of CID 161101027?
CID 161101027 has a molecular weight of 807.73 g/mol, XLogP of 3.03, 34 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161101027 is sourced from PubChem (CID 161101027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).