CID 87644994

C30H19BrCl2SZr — CID 87644994

IUPAC—
SMILESBrc1cccc2c1C(c1ccccc1)[C-]=C2.[C-]1=Cc2cc3ccc2C1c1cccc(c1)S3.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C15H10Br.C15H9S.2ClH.Zr/c16-14-8-4-7-12-9-10-13(15(12)14)11-5-2-1-3-6-11;1-2-10-8-12(3-1)16-13-5-7-15-11(9-13)4-6-14(10)15;;;/h1-9,13H;1-5,7-9,14H;2*1H;/q2*-1;;;+4/p-2
InChIKeyQDNDTALYZCXJPE-UHFFFAOYSA-L
MW653.58 g/mol
LogP2.53
Rot. Bonds1

About CID 87644994

CID 87644994 (PubChem CID 87644994) has the molecular formula C30H19BrCl2SZr and a molecular weight of 653.58 g/mol.

Molecular Properties

Compound NameCID 87644994
PubChem CID87644994
Molecular FormulaC30H19BrCl2SZr
Molecular Weight653.58 g/mol
Exact Mass649.88
IUPAC Name—
SMILESBrc1cccc2c1C(c1ccccc1)[C-]=C2.[C-]1=Cc2cc3ccc2C1c1cccc(c1)S3.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C15H10Br.C15H9S.2ClH.Zr/c16-14-8-4-7-12-9-10-13(15(12)14)11-5-2-1-3-6-11;1-2-10-8-12(3-1)16-13-5-7-15-11(9-13)4-6-14(10)15;;;/h1-9,13H;1-5,7-9,14H;2*1H;/q2*-1;;;+4/p-2
InChIKeyQDNDTALYZCXJPE-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 ≤ 500653.58
LogP ≤ 52.53
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

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CID 87644475
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-10-thiatetracyclo[9.3.1.15,9.02,6]hexadeca-1(15),3,5,7,9(16),11,13-heptaene
CID 87644397
1-[bis(3-methylphenyl)methyl]-1,2-dihydroinden-2-ide;titanium(4+);trichloride
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1-[3-(2-bromophenyl)phenyl]-9-phenyl-9H-fluorene
CID 175530244
2-bromo-1-chloro-4-(3-phenylphenyl)benzene
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1-(4-bromophenyl)-7-methyl-3,9-diphenyl-9H-fluorene
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CID 10313583
5-bromo-1,3-dichloro-2-phenylbenzene
CID 54302815

Frequently Asked Questions

What is the IUPAC name of CID 87644994?
The IUPAC name of CID 87644994 (CID 87644994) is not available.
What is the SMILES notation for CID 87644994?
The canonical SMILES for CID 87644994 is Brc1cccc2c1C(c1ccccc1)[C-]=C2.[C-]1=Cc2cc3ccc2C1c1cccc(c1)S3.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of CID 87644994?
The InChIKey is QDNDTALYZCXJPE-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H10Br.C15H9S.2ClH.Zr/c16-14-8-4-7-12-9-10-13(15(12)14)11-5-2-1-3-6-11;1-2-10-8-12(3-1)16-13-5-7-15-11(9-13)4-6-14(10)15;;;/h1-9,13H;1-5,7-9,14H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87644994?
CID 87644994 has a molecular weight of 653.58 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 87644994 is sourced from PubChem (CID 87644994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).