carbanide;bis(cyclopentane);bis(dichlorozirconium(2+));6-methyl-2,3,3a,6,6a,7,8,9,9a,9b-decahydro-1H-cyclopenta[e]azulene

C28H54Cl4Zr2 — CID 162287906

IUPACcarbanide;bis(cyclopentane);bis(dichlorozirconium(2+));6-methyl-2,3,3a,6,6a,7,8,9,9a,9b-decahydro-1H-cyclopenta[e]azulene
SMILESC1CCCC1.C1CCCC1.CC1C=CC2CCCC2C2CCCC12.Cl[Zr+2]Cl.Cl[Zr+2]Cl.[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C14H22.2C5H10.4CH3.4ClH.2Zr/c1-10-8-9-11-4-2-6-13(11)14-7-3-5-12(10)14;2*1-2-4-5-3-1;;;;;;;;;;/h8-14H,2-7H2,1H3;2*1-5H2;4*1H3;4*1H;;/q;;;4*-1;;;;;2*+4/p-4
InChIKeyWVXMBHYCDHFIND-UHFFFAOYSA-J
MW715.00 g/mol
LogP12.48
Rot. Bonds

About carbanide;bis(cyclopentane);bis(dichlorozirconium(2+));6-methyl-2,3,3a,6,6a,7,8,9,9a,9b-decahydro-1H-cyclopenta[e]azulene

carbanide;bis(cyclopentane);bis(dichlorozirconium(2+));6-methyl-2,3,3a,6,6a,7,8,9,9a,9b-decahydro-1H-cyclopenta[e]azulene (PubChem CID 162287906) has the molecular formula C28H54Cl4Zr2 and a molecular weight of 715.00 g/mol. Its IUPAC name is carbanide;bis(cyclopentane);bis(dichlorozirconium(2+));6-methyl-2,3,3a,6,6a,7,8,9,9a,9b-decahydro-1H-cyclopenta[e]azulene.

Molecular Properties

Compound Namecarbanide;bis(cyclopentane);bis(dichlorozirconium(2+));6-methyl-2,3,3a,6,6a,7,8,9,9a,9b-decahydro-1H-cyclopenta[e]azulene
PubChem CID162287906
Molecular FormulaC28H54Cl4Zr2
Molecular Weight715.00 g/mol
Exact Mass710.11
IUPAC Namecarbanide;bis(cyclopentane);bis(dichlorozirconium(2+));6-methyl-2,3,3a,6,6a,7,8,9,9a,9b-decahydro-1H-cyclopenta[e]azulene
SMILESC1CCCC1.C1CCCC1.CC1C=CC2CCCC2C2CCCC12.Cl[Zr+2]Cl.Cl[Zr+2]Cl.[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C14H22.2C5H10.4CH3.4ClH.2Zr/c1-10-8-9-11-4-2-6-13(11)14-7-3-5-12(10)14;2*1-2-4-5-3-1;;;;;;;;;;/h8-14H,2-7H2,1H3;2*1-5H2;4*1H3;4*1H;;/q;;;4*-1;;;;;2*+4/p-4
InChIKeyWVXMBHYCDHFIND-UHFFFAOYSA-J
XLogP12.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.00
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,4aR,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
CID 11629689
(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid
CID 10965406
ethane;4-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene
CID 145030082
ethane;tricyclo[5.3.0.02,6]decane
CID 158606562
tricyclo[5.5.0.02,6]dodecane
CID 578151
(1R)-5-methyltricyclo[5.3.0.02,6]dec-3-ene
CID 163443583
pentacyclo[10.8.0.02,11.06,17.07,16]icosane
CID 101138772
8-propan-2-ylbicyclo[3.2.1]oct-6-ene
CID 155648026
(2S,5R)-2,5-dimethylbicyclo[4.1.0]hept-3-ene
CID 134980109
pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene
CID 14458344
(1R,2S,5R,6R,7S)-5-methyltricyclo[5.2.1.02,6]deca-3,8-diene
CID 124560087
cis-(1R,2S)-1-methyl-2-[(1R,2R)-2-[(1S,2R)-2-[(1S,2S)-2-[(1R,2S)-2-methylcyclopentyl]cyclopentyl]cyclopentyl]cyclopentyl]cyclopentane;cis-(1R,2S)-1-methyl-2-[(1S,2S)-2-[(1S,2R)-2-[(1R,2R)-2-[(1R,2S)-2-methylcyclopentyl]cyclopentyl]cyclopentyl]cyclopentyl]cyclopentane
CID 157247128

Frequently Asked Questions

What is the IUPAC name of carbanide;bis(cyclopentane);bis(dichlorozirconium(2+));6-methyl-2,3,3a,6,6a,7,8,9,9a,9b-decahydro-1H-cyclopenta[e]azulene?
The IUPAC name of carbanide;bis(cyclopentane);bis(dichlorozirconium(2+));6-methyl-2,3,3a,6,6a,7,8,9,9a,9b-decahydro-1H-cyclopenta[e]azulene (CID 162287906) is carbanide;bis(cyclopentane);bis(dichlorozirconium(2+));6-methyl-2,3,3a,6,6a,7,8,9,9a,9b-decahydro-1H-cyclopenta[e]azulene.
What is the SMILES notation for carbanide;bis(cyclopentane);bis(dichlorozirconium(2+));6-methyl-2,3,3a,6,6a,7,8,9,9a,9b-decahydro-1H-cyclopenta[e]azulene?
The canonical SMILES for carbanide;bis(cyclopentane);bis(dichlorozirconium(2+));6-methyl-2,3,3a,6,6a,7,8,9,9a,9b-decahydro-1H-cyclopenta[e]azulene is C1CCCC1.C1CCCC1.CC1C=CC2CCCC2C2CCCC12.Cl[Zr+2]Cl.Cl[Zr+2]Cl.[CH3-].[CH3-].[CH3-].[CH3-].
What is the InChIKey of carbanide;bis(cyclopentane);bis(dichlorozirconium(2+));6-methyl-2,3,3a,6,6a,7,8,9,9a,9b-decahydro-1H-cyclopenta[e]azulene?
The InChIKey is WVXMBHYCDHFIND-UHFFFAOYSA-J. The full InChI is InChI=1S/C14H22.2C5H10.4CH3.4ClH.2Zr/c1-10-8-9-11-4-2-6-13(11)14-7-3-5-12(10)14;2*1-2-4-5-3-1;;;;;;;;;;/h8-14H,2-7H2,1H3;2*1-5H2;4*1H3;4*1H;;/q;;;4*-1;;;;;2*+4/p-4.
What are the key properties of carbanide;bis(cyclopentane);bis(dichlorozirconium(2+));6-methyl-2,3,3a,6,6a,7,8,9,9a,9b-decahydro-1H-cyclopenta[e]azulene?
carbanide;bis(cyclopentane);bis(dichlorozirconium(2+));6-methyl-2,3,3a,6,6a,7,8,9,9a,9b-decahydro-1H-cyclopenta[e]azulene has a molecular weight of 715.00 g/mol, XLogP of 12.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;bis(cyclopentane);bis(dichlorozirconium(2+));6-methyl-2,3,3a,6,6a,7,8,9,9a,9b-decahydro-1H-cyclopenta[e]azulene is sourced from PubChem (CID 162287906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).