CID 87644897

C30H20Br2SZr — CID 87644897

IUPAC—
SMILESBrc1cc2cc3c1C([C-]=C3)c1cccc(c1)S2.Brc1cccc2c1C(c1ccccc1)[C-]=C2.[H-].[H-].[Zr+4]
InChIInChI=1S/C15H8BrS.C15H10Br.Zr.2H/c16-14-8-12-7-10-4-5-13(15(10)14)9-2-1-3-11(6-9)17-12;16-14-8-4-7-12-9-10-13(15(12)14)11-5-2-1-3-6-11;;;/h1-4,6-8,13H;1-9,13H;;;/q2*-1;+4;2*-1
InChIKeyNDRAYYPNFIXYLN-UHFFFAOYSA-N
MW663.59 g/mol
LogP9.51
Rot. Bonds1

About CID 87644897

CID 87644897 (PubChem CID 87644897) has the molecular formula C30H20Br2SZr and a molecular weight of 663.59 g/mol.

Molecular Properties

Compound NameCID 87644897
PubChem CID87644897
Molecular FormulaC30H20Br2SZr
Molecular Weight663.59 g/mol
Exact Mass659.87
IUPAC Name—
SMILESBrc1cc2cc3c1C([C-]=C3)c1cccc(c1)S2.Brc1cccc2c1C(c1ccccc1)[C-]=C2.[H-].[H-].[Zr+4]
InChIInChI=1S/C15H8BrS.C15H10Br.Zr.2H/c16-14-8-12-7-10-4-5-13(15(10)14)9-2-1-3-11(6-9)17-12;16-14-8-4-7-12-9-10-13(15(12)14)11-5-2-1-3-6-11;;;/h1-4,6-8,13H;1-9,13H;;;/q2*-1;+4;2*-1
InChIKeyNDRAYYPNFIXYLN-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

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CID 87645285
7-bromo-10-thiatetracyclo[9.3.1.15,9.02,6]hexadeca-1(15),3,5,7,9(16),11,13-heptaene
CID 87644397
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
lithium;1-bromo-3-phenylbenzene;hydride
CID 174710414
1-bromo-3-phenylbenzene
CID 16449
1,3-dibromocyclodeca-1,3,5,7,9-pentaene
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9-[4-(3-bromophenyl)phenyl]-10-phenylanthracene
CID 86607954
1-bromo-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene
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CID 169002873

Frequently Asked Questions

What is the IUPAC name of CID 87644897?
The IUPAC name of CID 87644897 (CID 87644897) is not available.
What is the SMILES notation for CID 87644897?
The canonical SMILES for CID 87644897 is Brc1cc2cc3c1C([C-]=C3)c1cccc(c1)S2.Brc1cccc2c1C(c1ccccc1)[C-]=C2.[H-].[H-].[Zr+4].
What is the InChIKey of CID 87644897?
The InChIKey is NDRAYYPNFIXYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrS.C15H10Br.Zr.2H/c16-14-8-12-7-10-4-5-13(15(10)14)9-2-1-3-11(6-9)17-12;16-14-8-4-7-12-9-10-13(15(12)14)11-5-2-1-3-6-11;;;/h1-4,6-8,13H;1-9,13H;;;/q2*-1;+4;2*-1.
What are the key properties of CID 87644897?
CID 87644897 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 87644897 is sourced from PubChem (CID 87644897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).