CID 123185320

C41H50BIN8O8 — CID 123185320

IUPAC—
SMILESC=C.CCCn1c(=O)n(C)c(=O)c2c1nc(/C=C/c1ccc(OC)c(OC)c1)n2C.CCn1c(=O)n(C)c(=O)c2c1nc(/C=C/c1ccc(OC)c(OC)c1)n2C.[B]I
InChIInChI=1S/C20H24N4O4.C19H22N4O4.C2H4.BI/c1-6-11-24-18-17(19(25)23(3)20(24)26)22(2)16(21-18)10-8-13-7-9-14(27-4)15(12-13)28-5;1-6-23-17-16(18(24)22(3)19(23)25)21(2)15(20-17)10-8-12-7-9-13(26-4)14(11-12)27-5;2*1-2/h7-10,12H,6,11H2,1-5H3;7-11H,6H2,1-5H3;1-2H2;/b2*10-8+;;
InChIKeyUADKUAFKAUXAEJ-BDMCOFQKSA-N
MW920.61 g/mol
LogP4.98
Rot. Bonds11

About CID 123185320

CID 123185320 (PubChem CID 123185320) has the molecular formula C41H50BIN8O8 and a molecular weight of 920.61 g/mol.

Molecular Properties

Compound NameCID 123185320
PubChem CID123185320
Molecular FormulaC41H50BIN8O8
Molecular Weight920.61 g/mol
Exact Mass920.29
IUPAC Name—
SMILESC=C.CCCn1c(=O)n(C)c(=O)c2c1nc(/C=C/c1ccc(OC)c(OC)c1)n2C.CCn1c(=O)n(C)c(=O)c2c1nc(/C=C/c1ccc(OC)c(OC)c1)n2C.[B]I
InChIInChI=1S/C20H24N4O4.C19H22N4O4.C2H4.BI/c1-6-11-24-18-17(19(25)23(3)20(24)26)22(2)16(21-18)10-8-13-7-9-14(27-4)15(12-13)28-5;1-6-23-17-16(18(24)22(3)19(23)25)21(2)15(20-17)10-8-12-7-9-13(26-4)14(11-12)27-5;2*1-2/h7-10,12H,6,11H2,1-5H3;7-11H,6H2,1-5H3;1-2H2;/b2*10-8+;;
InChIKeyUADKUAFKAUXAEJ-BDMCOFQKSA-N
XLogP4.98
TPSA160.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.61
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze CID 123185320 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 123185320?
The IUPAC name of CID 123185320 (CID 123185320) is not available.
What is the SMILES notation for CID 123185320?
The canonical SMILES for CID 123185320 is C=C.CCCn1c(=O)n(C)c(=O)c2c1nc(/C=C/c1ccc(OC)c(OC)c1)n2C.CCn1c(=O)n(C)c(=O)c2c1nc(/C=C/c1ccc(OC)c(OC)c1)n2C.[B]I.
What is the InChIKey of CID 123185320?
The InChIKey is UADKUAFKAUXAEJ-BDMCOFQKSA-N. The full InChI is InChI=1S/C20H24N4O4.C19H22N4O4.C2H4.BI/c1-6-11-24-18-17(19(25)23(3)20(24)26)22(2)16(21-18)10-8-13-7-9-14(27-4)15(12-13)28-5;1-6-23-17-16(18(24)22(3)19(23)25)21(2)15(20-17)10-8-12-7-9-13(26-4)14(11-12)27-5;2*1-2/h7-10,12H,6,11H2,1-5H3;7-11H,6H2,1-5H3;1-2H2;/b2*10-8+;;.
What are the key properties of CID 123185320?
CID 123185320 has a molecular weight of 920.61 g/mol, XLogP of 4.98, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123185320 is sourced from PubChem (CID 123185320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).