benzene;bis(1,3-diethylurea);ethane;triiodovanadium

C32H66I3N4O2V — CID 158374455

IUPACbenzene;bis(1,3-diethylurea);ethane;triiodovanadium
SMILESCC.CC.CC.CC.CC.CCNC(=O)NCC.CCNC(=O)NCC.I[V](I)I.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.2C5H12N2O.5C2H6.3HI.V/c2*1-2-4-6-5-3-1;2*1-3-6-5(8)7-4-2;5*1-2;;;;/h2*1-6H;2*3-4H2,1-2H3,(H2,6,7,8);5*1-2H3;3*1H;/q;;;;;;;;;;;;+3/p-3
InChIKeyGVADTKSEZZIVDA-UHFFFAOYSA-K
MW970.56 g/mol
LogP11.81
Rot. Bonds4

About benzene;bis(1,3-diethylurea);ethane;triiodovanadium

benzene;bis(1,3-diethylurea);ethane;triiodovanadium (PubChem CID 158374455) has the molecular formula C32H66I3N4O2V and a molecular weight of 970.56 g/mol. Its IUPAC name is benzene;bis(1,3-diethylurea);ethane;triiodovanadium.

Molecular Properties

Compound Namebenzene;bis(1,3-diethylurea);ethane;triiodovanadium
PubChem CID158374455
Molecular FormulaC32H66I3N4O2V
Molecular Weight970.56 g/mol
Exact Mass970.18
IUPAC Namebenzene;bis(1,3-diethylurea);ethane;triiodovanadium
SMILESCC.CC.CC.CC.CC.CCNC(=O)NCC.CCNC(=O)NCC.I[V](I)I.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.2C5H12N2O.5C2H6.3HI.V/c2*1-2-4-6-5-3-1;2*1-3-6-5(8)7-4-2;5*1-2;;;;/h2*1-6H;2*3-4H2,1-2H3,(H2,6,7,8);5*1-2H3;3*1H;/q;;;;;;;;;;;;+3/p-3
InChIKeyGVADTKSEZZIVDA-UHFFFAOYSA-K
XLogP11.81
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.56
LogP ≤ 511.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 90938222
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CID 91039129
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CID 91073324
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CID 91073414
Benzene;1,3-diethylurea;ethane
CID 91153221
Benzene;ethane;ethylbenzene;bis(1-ethyl-3-methylurea)
CID 91613310
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CID 157323282
Benzene;bis(1,3-diethylurea);ethane;ethanol;oxirane
CID 157349182
Benzene;bis(1,3-diethylurea);ethane
CID 157658998
Benzene;bis(1,3-diethylurea);ethane;vanadium
CID 157962896
N-(acetamidomethyl)acetamide;benzene;ethane;N-(methylaminomethyl)acetamide;propan-2-one
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Frequently Asked Questions

What is the IUPAC name of benzene;bis(1,3-diethylurea);ethane;triiodovanadium?
The IUPAC name of benzene;bis(1,3-diethylurea);ethane;triiodovanadium (CID 158374455) is benzene;bis(1,3-diethylurea);ethane;triiodovanadium.
What is the SMILES notation for benzene;bis(1,3-diethylurea);ethane;triiodovanadium?
The canonical SMILES for benzene;bis(1,3-diethylurea);ethane;triiodovanadium is CC.CC.CC.CC.CC.CCNC(=O)NCC.CCNC(=O)NCC.I[V](I)I.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;bis(1,3-diethylurea);ethane;triiodovanadium?
The InChIKey is GVADTKSEZZIVDA-UHFFFAOYSA-K. The full InChI is InChI=1S/2C6H6.2C5H12N2O.5C2H6.3HI.V/c2*1-2-4-6-5-3-1;2*1-3-6-5(8)7-4-2;5*1-2;;;;/h2*1-6H;2*3-4H2,1-2H3,(H2,6,7,8);5*1-2H3;3*1H;/q;;;;;;;;;;;;+3/p-3.
What are the key properties of benzene;bis(1,3-diethylurea);ethane;triiodovanadium?
benzene;bis(1,3-diethylurea);ethane;triiodovanadium has a molecular weight of 970.56 g/mol, XLogP of 11.81, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(1,3-diethylurea);ethane;triiodovanadium is sourced from PubChem (CID 158374455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).