CID 71036904

C22H46B2N8O7P2 — CID 71036904

IUPAC—
SMILESC[B]C1CNCC(COP(=O)(N(C)C)N2CC([B]C)OC(COP(=O)(N(C)C)N3CC(C)OC(CN=[N+]=[N-])C3)C2)O1
InChIInChI=1S/C22H46B2N8O7P2/c1-17-11-31(12-18(37-17)9-27-28-25)40(33,29(4)5)36-16-20-13-32(14-22(24-3)39-20)41(34,30(6)7)35-15-19-8-26-10-21(23-2)38-19/h17-22,26H,8-16H2,1-7H3
InChIKeyQKPNBLUKPRWNRU-UHFFFAOYSA-N
MW618.23 g/mol
LogP1.60
Rot. Bonds14

About CID 71036904

CID 71036904 (PubChem CID 71036904) has the molecular formula C22H46B2N8O7P2 and a molecular weight of 618.23 g/mol.

Molecular Properties

Compound NameCID 71036904
PubChem CID71036904
Molecular FormulaC22H46B2N8O7P2
Molecular Weight618.23 g/mol
Exact Mass618.32
IUPAC Name—
SMILESC[B]C1CNCC(COP(=O)(N(C)C)N2CC([B]C)OC(COP(=O)(N(C)C)N3CC(C)OC(CN=[N+]=[N-])C3)C2)O1
InChIInChI=1S/C22H46B2N8O7P2/c1-17-11-31(12-18(37-17)9-27-28-25)40(33,29(4)5)36-16-20-13-32(14-22(24-3)39-20)41(34,30(6)7)35-15-19-8-26-10-21(23-2)38-19/h17-22,26H,8-16H2,1-7H3
InChIKeyQKPNBLUKPRWNRU-UHFFFAOYSA-N
XLogP1.60
TPSA154.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.23
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 71036904?
The IUPAC name of CID 71036904 (CID 71036904) is not available.
What is the SMILES notation for CID 71036904?
The canonical SMILES for CID 71036904 is C[B]C1CNCC(COP(=O)(N(C)C)N2CC([B]C)OC(COP(=O)(N(C)C)N3CC(C)OC(CN=[N+]=[N-])C3)C2)O1.
What is the InChIKey of CID 71036904?
The InChIKey is QKPNBLUKPRWNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46B2N8O7P2/c1-17-11-31(12-18(37-17)9-27-28-25)40(33,29(4)5)36-16-20-13-32(14-22(24-3)39-20)41(34,30(6)7)35-15-19-8-26-10-21(23-2)38-19/h17-22,26H,8-16H2,1-7H3.
What are the key properties of CID 71036904?
CID 71036904 has a molecular weight of 618.23 g/mol, XLogP of 1.60, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71036904 is sourced from PubChem (CID 71036904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).