CID 87644475

C30H20Br2SZr — CID 87644475

IUPAC—
SMILESBrc1ccc2c3c1C([C-]=C3)c1ccc(cc1)S2.Brc1cccc2c1C(c1ccccc1)[C-]=C2.[H-].[H-].[Zr+4]
InChIInChI=1S/C15H8BrS.C15H10Br.Zr.2H/c16-13-7-8-14-12-6-5-11(15(12)13)9-1-3-10(17-14)4-2-9;16-14-8-4-7-12-9-10-13(15(12)14)11-5-2-1-3-6-11;;;/h1-4,6-8,11H;1-9,13H;;;/q2*-1;+4;2*-1
InChIKeyXBWSVOZOEFELJU-UHFFFAOYSA-N
MW663.59 g/mol
LogP9.51
Rot. Bonds1

About CID 87644475

CID 87644475 (PubChem CID 87644475) has the molecular formula C30H20Br2SZr and a molecular weight of 663.59 g/mol.

Molecular Properties

Compound NameCID 87644475
PubChem CID87644475
Molecular FormulaC30H20Br2SZr
Molecular Weight663.59 g/mol
Exact Mass659.87
IUPAC Name—
SMILESBrc1ccc2c3c1C([C-]=C3)c1ccc(cc1)S2.Brc1cccc2c1C(c1ccccc1)[C-]=C2.[H-].[H-].[Zr+4]
InChIInChI=1S/C15H8BrS.C15H10Br.Zr.2H/c16-13-7-8-14-12-6-5-11(15(12)13)9-1-3-10(17-14)4-2-9;16-14-8-4-7-12-9-10-13(15(12)14)11-5-2-1-3-6-11;;;/h1-4,6-8,11H;1-9,13H;;;/q2*-1;+4;2*-1
InChIKeyXBWSVOZOEFELJU-UHFFFAOYSA-N
XLogP9.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.59
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 87644742
CID 87644742
CID 87645285
CID 87645285
CID 87644897
CID 87644897
CID 87644994
CID 87644994
7-bromo-4-[(7-bromo-1-phenyl-1,2-dihydroinden-2-id-4-yl)sulfanyl]-1-phenyl-1,2-dihydroinden-2-ide;bis(dimethylazanide);zirconium(4+)
CID 87644775
7-bromo-11-thiatetracyclo[10.2.2.02,6.05,10]hexadeca-1(14),3,5(10),6,8,12,15-heptaene
CID 87644038
2-(3-bromophenyl)-9,9-dimethylthioxanthene
CID 166679111
2-bromo-1-phenyl-10H-phenothiazine
CID 67530397
1,9-dibromothianthrene
CID 15270537
1'-bromospiro[fluorene-9,9'-thioxanthene]
CID 175709351
7-bromo-10-thiatetracyclo[9.3.1.15,9.02,6]hexadeca-1(15),3,5,7,9(16),11,13-heptaene
CID 87644397
2'-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-9,9-dimethylspiro[anthracene-10,9'-thioxanthene]
CID 166995957

Frequently Asked Questions

What is the IUPAC name of CID 87644475?
The IUPAC name of CID 87644475 (CID 87644475) is not available.
What is the SMILES notation for CID 87644475?
The canonical SMILES for CID 87644475 is Brc1ccc2c3c1C([C-]=C3)c1ccc(cc1)S2.Brc1cccc2c1C(c1ccccc1)[C-]=C2.[H-].[H-].[Zr+4].
What is the InChIKey of CID 87644475?
The InChIKey is XBWSVOZOEFELJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrS.C15H10Br.Zr.2H/c16-13-7-8-14-12-6-5-11(15(12)13)9-1-3-10(17-14)4-2-9;16-14-8-4-7-12-9-10-13(15(12)14)11-5-2-1-3-6-11;;;/h1-4,6-8,11H;1-9,13H;;;/q2*-1;+4;2*-1.
What are the key properties of CID 87644475?
CID 87644475 has a molecular weight of 663.59 g/mol, XLogP of 9.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87644475 is sourced from PubChem (CID 87644475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).