CID 87645285

C30H19BrI2SZr — CID 87645285

IUPAC—
SMILESBrc1cccc2c1C(c1ccccc1)[C-]=C2.[C-]1=Cc2c3cccc2C1c1ccc(cc1)S3.[I-].[I-].[Zr+4]
InChIInChI=1S/C15H10Br.C15H9S.2HI.Zr/c16-14-8-4-7-12-9-10-13(15(12)14)11-5-2-1-3-6-11;1-2-13-12-8-9-14(13)15(3-1)16-11-6-4-10(12)5-7-11;;;/h1-9,13H;1-7,9,12H;2*1H;/q2*-1;;;+4/p-2
InChIKeyOMUSRRGTTMVPHZ-UHFFFAOYSA-L
MW836.48 g/mol
LogP2.53
Rot. Bonds1

About CID 87645285

CID 87645285 (PubChem CID 87645285) has the molecular formula C30H19BrI2SZr and a molecular weight of 836.48 g/mol.

Molecular Properties

Compound NameCID 87645285
PubChem CID87645285
Molecular FormulaC30H19BrI2SZr
Molecular Weight836.48 g/mol
Exact Mass833.75
IUPAC Name—
SMILESBrc1cccc2c1C(c1ccccc1)[C-]=C2.[C-]1=Cc2c3cccc2C1c1ccc(cc1)S3.[I-].[I-].[Zr+4]
InChIInChI=1S/C15H10Br.C15H9S.2HI.Zr/c16-14-8-4-7-12-9-10-13(15(12)14)11-5-2-1-3-6-11;1-2-13-12-8-9-14(13)15(3-1)16-11-6-4-10(12)5-7-11;;;/h1-9,13H;1-7,9,12H;2*1H;/q2*-1;;;+4/p-2
InChIKeyOMUSRRGTTMVPHZ-UHFFFAOYSA-L
XLogP2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500836.48
LogP ≤ 52.53
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 87645285?
The IUPAC name of CID 87645285 (CID 87645285) is not available.
What is the SMILES notation for CID 87645285?
The canonical SMILES for CID 87645285 is Brc1cccc2c1C(c1ccccc1)[C-]=C2.[C-]1=Cc2c3cccc2C1c1ccc(cc1)S3.[I-].[I-].[Zr+4].
What is the InChIKey of CID 87645285?
The InChIKey is OMUSRRGTTMVPHZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H10Br.C15H9S.2HI.Zr/c16-14-8-4-7-12-9-10-13(15(12)14)11-5-2-1-3-6-11;1-2-13-12-8-9-14(13)15(3-1)16-11-6-4-10(12)5-7-11;;;/h1-9,13H;1-7,9,12H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87645285?
CID 87645285 has a molecular weight of 836.48 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87645285 is sourced from PubChem (CID 87645285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).