CID 158549737

C48H58BI2N8O5V — CID 158549737

IUPAC—
SMILESCCCCCCCC(=O)Oc1ccc2c(c1)c(=O)c1c(NCCN(CC)CC)ccc3ncn2c31.CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23.I[V]I.[B]
InChIInChI=1S/C28H36N4O3.C20H22N4O2.B.2HI.V/c1-4-7-8-9-10-11-25(33)35-20-12-15-24-21(18-20)28(34)26-22(29-16-17-31(5-2)6-3)13-14-23-27(26)32(24)19-30-23;1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16;;;;/h12-15,18-19,29H,4-11,16-17H2,1-3H3;5-8,11-12,21,25H,3-4,9-10H2,1-2H3;;2*1H;/q;;;;;+2/p-2
InChIKeyWLUZILFFGSRVBX-UHFFFAOYSA-L
MW1142.61 g/mol
LogP9.74
Rot. Bonds19

About CID 158549737

CID 158549737 (PubChem CID 158549737) has the molecular formula C48H58BI2N8O5V and a molecular weight of 1142.61 g/mol.

Molecular Properties

Compound NameCID 158549737
PubChem CID158549737
Molecular FormulaC48H58BI2N8O5V
Molecular Weight1142.61 g/mol
Exact Mass1142.22
IUPAC Name—
SMILESCCCCCCCC(=O)Oc1ccc2c(c1)c(=O)c1c(NCCN(CC)CC)ccc3ncn2c31.CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23.I[V]I.[B]
InChIInChI=1S/C28H36N4O3.C20H22N4O2.B.2HI.V/c1-4-7-8-9-10-11-25(33)35-20-12-15-24-21(18-20)28(34)26-22(29-16-17-31(5-2)6-3)13-14-23-27(26)32(24)19-30-23;1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16;;;;/h12-15,18-19,29H,4-11,16-17H2,1-3H3;5-8,11-12,21,25H,3-4,9-10H2,1-2H3;;2*1H;/q;;;;;+2/p-2
InChIKeyWLUZILFFGSRVBX-UHFFFAOYSA-L
XLogP9.74
TPSA145.81 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.61
LogP ≤ 59.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158549737?
The IUPAC name of CID 158549737 (CID 158549737) is not available.
What is the SMILES notation for CID 158549737?
The canonical SMILES for CID 158549737 is CCCCCCCC(=O)Oc1ccc2c(c1)c(=O)c1c(NCCN(CC)CC)ccc3ncn2c31.CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23.I[V]I.[B].
What is the InChIKey of CID 158549737?
The InChIKey is WLUZILFFGSRVBX-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H36N4O3.C20H22N4O2.B.2HI.V/c1-4-7-8-9-10-11-25(33)35-20-12-15-24-21(18-20)28(34)26-22(29-16-17-31(5-2)6-3)13-14-23-27(26)32(24)19-30-23;1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16;;;;/h12-15,18-19,29H,4-11,16-17H2,1-3H3;5-8,11-12,21,25H,3-4,9-10H2,1-2H3;;2*1H;/q;;;;;+2/p-2.
What are the key properties of CID 158549737?
CID 158549737 has a molecular weight of 1142.61 g/mol, XLogP of 9.74, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158549737 is sourced from PubChem (CID 158549737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).