bis(1-butyl-3-isoquinolin-8-ylurea);platinum(2+);bis(pyridine);dibromide

C38H44Br2N8O2Pt — CID 139180676

IUPACbis(1-butyl-3-isoquinolin-8-ylurea);platinum(2+);bis(pyridine);dibromide
SMILESCCCCNC(=O)Nc1cccc2ccncc12.CCCCNC(=O)Nc1cccc2ccncc12.[Br-].[Br-].[Pt+2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C14H17N3O.2C5H5N.2BrH.Pt/c2*1-2-3-8-16-14(18)17-13-6-4-5-11-7-9-15-10-12(11)13;2*1-2-4-6-5-3-1;;;/h2*4-7,9-10H,2-3,8H2,1H3,(H2,16,17,18);2*1-5H;2*1H;/q;;;;;;+2/p-2
InChIKeyCKNLOKAGBPUXKQ-UHFFFAOYSA-L
MW999.71 g/mol
LogP2.48
Rot. Bonds8

About bis(1-butyl-3-isoquinolin-8-ylurea);platinum(2+);bis(pyridine);dibromide

bis(1-butyl-3-isoquinolin-8-ylurea);platinum(2+);bis(pyridine);dibromide (PubChem CID 139180676) has the molecular formula C38H44Br2N8O2Pt and a molecular weight of 999.71 g/mol. Its IUPAC name is bis(1-butyl-3-isoquinolin-8-ylurea);platinum(2+);bis(pyridine);dibromide.

Molecular Properties

Compound Namebis(1-butyl-3-isoquinolin-8-ylurea);platinum(2+);bis(pyridine);dibromide
PubChem CID139180676
Molecular FormulaC38H44Br2N8O2Pt
Molecular Weight999.71 g/mol
Exact Mass997.16
IUPAC Namebis(1-butyl-3-isoquinolin-8-ylurea);platinum(2+);bis(pyridine);dibromide
SMILESCCCCNC(=O)Nc1cccc2ccncc12.CCCCNC(=O)Nc1cccc2ccncc12.[Br-].[Br-].[Pt+2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C14H17N3O.2C5H5N.2BrH.Pt/c2*1-2-3-8-16-14(18)17-13-6-4-5-11-7-9-15-10-12(11)13;2*1-2-4-6-5-3-1;;;/h2*4-7,9-10H,2-3,8H2,1H3,(H2,16,17,18);2*1-5H;2*1H;/q;;;;;;+2/p-2
InChIKeyCKNLOKAGBPUXKQ-UHFFFAOYSA-L
XLogP2.48
TPSA133.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500999.71
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(1-butyl-3-isoquinolin-8-ylurea);platinum(2+);bis(pyridine);dibromide with MolForge

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Related Compounds

3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
1-butyl-3-(3-methyl-4-pyridinyl)urea
CID 103881201
3-(isoquinolin-8-ylcarbamoylamino)-2-methoxypropanoic acid
CID 106110351
N-propylisoquinolin-8-amine
CID 54033424
isoquinolin-8-ylurea
CID 67363282
1-butyl-3-(2-methyl-3-pyridinyl)urea
CID 115667861
(E,3S)-3-(isoquinolin-8-ylcarbamoyl)nonadec-5-enoic acid
CID 98684960
N-isoquinolin-8-yl-2-phenylsulfanylbutanamide
CID 166234096
1-propyl-3-quinolin-8-ylurea
CID 13078451
1-octadecyl-3-pyren-1-ylurea
CID 23346897
2,2,2-trichloro-N-isoquinolin-8-ylacetamide
CID 22032621
1-butyl-3-(2-phenoxyphenyl)urea
CID 604054

Frequently Asked Questions

What is the IUPAC name of bis(1-butyl-3-isoquinolin-8-ylurea);platinum(2+);bis(pyridine);dibromide?
The IUPAC name of bis(1-butyl-3-isoquinolin-8-ylurea);platinum(2+);bis(pyridine);dibromide (CID 139180676) is bis(1-butyl-3-isoquinolin-8-ylurea);platinum(2+);bis(pyridine);dibromide.
What is the SMILES notation for bis(1-butyl-3-isoquinolin-8-ylurea);platinum(2+);bis(pyridine);dibromide?
The canonical SMILES for bis(1-butyl-3-isoquinolin-8-ylurea);platinum(2+);bis(pyridine);dibromide is CCCCNC(=O)Nc1cccc2ccncc12.CCCCNC(=O)Nc1cccc2ccncc12.[Br-].[Br-].[Pt+2].c1ccncc1.c1ccncc1.
What is the InChIKey of bis(1-butyl-3-isoquinolin-8-ylurea);platinum(2+);bis(pyridine);dibromide?
The InChIKey is CKNLOKAGBPUXKQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H17N3O.2C5H5N.2BrH.Pt/c2*1-2-3-8-16-14(18)17-13-6-4-5-11-7-9-15-10-12(11)13;2*1-2-4-6-5-3-1;;;/h2*4-7,9-10H,2-3,8H2,1H3,(H2,16,17,18);2*1-5H;2*1H;/q;;;;;;+2/p-2.
What are the key properties of bis(1-butyl-3-isoquinolin-8-ylurea);platinum(2+);bis(pyridine);dibromide?
bis(1-butyl-3-isoquinolin-8-ylurea);platinum(2+);bis(pyridine);dibromide has a molecular weight of 999.71 g/mol, XLogP of 2.48, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butyl-3-isoquinolin-8-ylurea);platinum(2+);bis(pyridine);dibromide is sourced from PubChem (CID 139180676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).