CID 159839282

C46H33BBr4NaO — CID 159839282

IUPAC—
SMILESCC1(C)c2cc(Br)ccc2-c2cc3c(cc21)C(=O)c1cc(Br)ccc1C3.CC1(C)c2cc(Br)ccc2-c2cc3cc4ccc(Br)cc4cc3cc21.[B].[H-].[Na+]
InChIInChI=1S/C23H16Br2O.C23H16Br2.B.Na.H/c1-23(2)20-10-15(25)5-6-16(20)19-8-13-7-12-3-4-14(24)9-17(12)22(26)18(13)11-21(19)23;1-23(2)21-11-16-8-14-9-17(24)4-3-13(14)7-15(16)10-20(21)19-6-5-18(25)12-22(19)23;;;/h3-6,8-11H,7H2,1-2H3;3-12H,1-2H3;;;/q;;;+1;-1
InChIKeyIVFZTBOJJUJQHC-UHFFFAOYSA-N
MW955.19 g/mol
LogP11.21
Rot. Bonds

About CID 159839282

CID 159839282 (PubChem CID 159839282) has the molecular formula C46H33BBr4NaO and a molecular weight of 955.19 g/mol.

Molecular Properties

Compound NameCID 159839282
PubChem CID159839282
Molecular FormulaC46H33BBr4NaO
Molecular Weight955.19 g/mol
Exact Mass950.93
IUPAC Name—
SMILESCC1(C)c2cc(Br)ccc2-c2cc3c(cc21)C(=O)c1cc(Br)ccc1C3.CC1(C)c2cc(Br)ccc2-c2cc3cc4ccc(Br)cc4cc3cc21.[B].[H-].[Na+]
InChIInChI=1S/C23H16Br2O.C23H16Br2.B.Na.H/c1-23(2)20-10-15(25)5-6-16(20)19-8-13-7-12-3-4-14(24)9-17(12)22(26)18(13)11-21(19)23;1-23(2)21-11-16-8-14-9-17(24)4-3-13(14)7-15(16)10-20(21)19-6-5-18(25)12-22(19)23;;;/h3-6,8-11H,7H2,1-2H3;3-12H,1-2H3;;;/q;;;+1;-1
InChIKeyIVFZTBOJJUJQHC-UHFFFAOYSA-N
XLogP11.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.19
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 159839282?
The IUPAC name of CID 159839282 (CID 159839282) is not available.
What is the SMILES notation for CID 159839282?
The canonical SMILES for CID 159839282 is CC1(C)c2cc(Br)ccc2-c2cc3c(cc21)C(=O)c1cc(Br)ccc1C3.CC1(C)c2cc(Br)ccc2-c2cc3cc4ccc(Br)cc4cc3cc21.[B].[H-].[Na+].
What is the InChIKey of CID 159839282?
The InChIKey is IVFZTBOJJUJQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Br2O.C23H16Br2.B.Na.H/c1-23(2)20-10-15(25)5-6-16(20)19-8-13-7-12-3-4-14(24)9-17(12)22(26)18(13)11-21(19)23;1-23(2)21-11-16-8-14-9-17(24)4-3-13(14)7-15(16)10-20(21)19-6-5-18(25)12-22(19)23;;;/h3-6,8-11H,7H2,1-2H3;3-12H,1-2H3;;;/q;;;+1;-1.
What are the key properties of CID 159839282?
CID 159839282 has a molecular weight of 955.19 g/mol, XLogP of 11.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159839282 is sourced from PubChem (CID 159839282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).