CID 161328443

C41H36BBrLiO4 — CID 161328443

IUPAC—
SMILESBrc1cccc2oc3ccc(-c4ccccc4)cc3c12.C.O[B]Oc1cccc2oc3ccc(-c4ccccc4)cc3c12.[CH2-]CCC.[Li+]
InChIInChI=1S/C18H12BO3.C18H11BrO.C4H9.CH4.Li/c20-19-22-17-8-4-7-16-18(17)14-11-13(9-10-15(14)21-16)12-5-2-1-3-6-12;19-15-7-4-8-17-18(15)14-11-13(9-10-16(14)20-17)12-5-2-1-3-6-12;1-3-4-2;;/h1-11,20H;1-11H;1,3-4H2,2H3;1H4;/q;;-1;;+1
InChIKeyXGPVLRDJLAYSMG-UHFFFAOYSA-N
MW690.39 g/mol
LogP9.43
Rot. Bonds5

About CID 161328443

CID 161328443 (PubChem CID 161328443) has the molecular formula C41H36BBrLiO4 and a molecular weight of 690.39 g/mol.

Molecular Properties

Compound NameCID 161328443
PubChem CID161328443
Molecular FormulaC41H36BBrLiO4
Molecular Weight690.39 g/mol
Exact Mass689.21
IUPAC Name—
SMILESBrc1cccc2oc3ccc(-c4ccccc4)cc3c12.C.O[B]Oc1cccc2oc3ccc(-c4ccccc4)cc3c12.[CH2-]CCC.[Li+]
InChIInChI=1S/C18H12BO3.C18H11BrO.C4H9.CH4.Li/c20-19-22-17-8-4-7-16-18(17)14-11-13(9-10-15(14)21-16)12-5-2-1-3-6-12;19-15-7-4-8-17-18(15)14-11-13(9-10-16(14)20-17)12-5-2-1-3-6-12;1-3-4-2;;/h1-11,20H;1-11H;1,3-4H2,2H3;1H4;/q;;-1;;+1
InChIKeyXGPVLRDJLAYSMG-UHFFFAOYSA-N
XLogP9.43
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.39
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 161328443 with MolForge

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

Launch Full Analysis

Related Compounds

1-bromo-8-[3-(3-phenylphenyl)phenyl]dibenzofuran
CID 138618454
CID 160512264
CID 160512264
CID 157250509
CID 157250509
CID 162013945
CID 162013945
(8-phenyldibenzofuran-1-yl)boronic acid
CID 123712024
5-[3-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-18-phenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 118148546
CID 157315536
CID 157315536
1-bromo-8-phenyldibenzofuran;ethane;[6-(3-phenylphenyl)dibenzofuran-1-yl]phosphane
CID 145007051
8-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 167397321
CID 159528696
CID 159528696
CID 162228918
CID 162228918
10-[4-(9-bromodibenzofuran-2-yl)phenyl]-7-phenylbenzo[c]carbazole
CID 134595020

Frequently Asked Questions

What is the IUPAC name of CID 161328443?
The IUPAC name of CID 161328443 (CID 161328443) is not available.
What is the SMILES notation for CID 161328443?
The canonical SMILES for CID 161328443 is Brc1cccc2oc3ccc(-c4ccccc4)cc3c12.C.O[B]Oc1cccc2oc3ccc(-c4ccccc4)cc3c12.[CH2-]CCC.[Li+].
What is the InChIKey of CID 161328443?
The InChIKey is XGPVLRDJLAYSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BO3.C18H11BrO.C4H9.CH4.Li/c20-19-22-17-8-4-7-16-18(17)14-11-13(9-10-15(14)21-16)12-5-2-1-3-6-12;19-15-7-4-8-17-18(15)14-11-13(9-10-16(14)20-17)12-5-2-1-3-6-12;1-3-4-2;;/h1-11,20H;1-11H;1,3-4H2,2H3;1H4;/q;;-1;;+1.
What are the key properties of CID 161328443?
CID 161328443 has a molecular weight of 690.39 g/mol, XLogP of 9.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161328443 is sourced from PubChem (CID 161328443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).