CID 87644742

C30H18Br2I2SZr — CID 87644742

IUPAC—
SMILESBrc1ccc2c3c1C([C-]=C3)c1cccc(c1)S2.Brc1cccc2c1C(c1ccccc1)[C-]=C2.[I-].[I-].[Zr+4]
InChIInChI=1S/C15H8BrS.C15H10Br.2HI.Zr/c16-13-6-7-14-12-5-4-11(15(12)13)9-2-1-3-10(8-9)17-14;16-14-8-4-7-12-9-10-13(15(12)14)11-5-2-1-3-6-11;;;/h1-3,5-8,11H;1-9,13H;2*1H;/q2*-1;;;+4/p-2
InChIKeyITYPQQIGKDHBOR-UHFFFAOYSA-L
MW915.38 g/mol
LogP3.29
Rot. Bonds1

About CID 87644742

CID 87644742 (PubChem CID 87644742) has the molecular formula C30H18Br2I2SZr and a molecular weight of 915.38 g/mol.

Molecular Properties

Compound NameCID 87644742
PubChem CID87644742
Molecular FormulaC30H18Br2I2SZr
Molecular Weight915.38 g/mol
Exact Mass911.66
IUPAC Name—
SMILESBrc1ccc2c3c1C([C-]=C3)c1cccc(c1)S2.Brc1cccc2c1C(c1ccccc1)[C-]=C2.[I-].[I-].[Zr+4]
InChIInChI=1S/C15H8BrS.C15H10Br.2HI.Zr/c16-13-6-7-14-12-5-4-11(15(12)13)9-2-1-3-10(8-9)17-14;16-14-8-4-7-12-9-10-13(15(12)14)11-5-2-1-3-6-11;;;/h1-3,5-8,11H;1-9,13H;2*1H;/q2*-1;;;+4/p-2
InChIKeyITYPQQIGKDHBOR-UHFFFAOYSA-L
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500915.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87644742?
The IUPAC name of CID 87644742 (CID 87644742) is not available.
What is the SMILES notation for CID 87644742?
The canonical SMILES for CID 87644742 is Brc1ccc2c3c1C([C-]=C3)c1cccc(c1)S2.Brc1cccc2c1C(c1ccccc1)[C-]=C2.[I-].[I-].[Zr+4].
What is the InChIKey of CID 87644742?
The InChIKey is ITYPQQIGKDHBOR-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H8BrS.C15H10Br.2HI.Zr/c16-13-6-7-14-12-5-4-11(15(12)13)9-2-1-3-10(8-9)17-14;16-14-8-4-7-12-9-10-13(15(12)14)11-5-2-1-3-6-11;;;/h1-3,5-8,11H;1-9,13H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87644742?
CID 87644742 has a molecular weight of 915.38 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87644742 is sourced from PubChem (CID 87644742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).