(3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole;carbon monoxide;chromium

C15H14AlClCrO3 — CID 135083024

IUPAC(3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole;carbon monoxide;chromium
SMILESCl[Al]1C[C@H]2CCc3ccccc3[C@H]2C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C12H14.3CO.Al.ClH.Cr/c1-9-7-8-11-5-3-4-6-12(11)10(9)2;3*1-2;;;/h3-6,9-10H,1-2,7-8H2;;;;;1H;/q;;;;+1;;/p-1/t9-,10-;;;;;;/m0....../s1
InChIKeyZEDDMYGFCYQEKA-QKQLYHDRSA-M
MW356.71 g/mol
LogP3.46
Rot. Bonds

About (3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole;carbon monoxide;chromium

(3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole;carbon monoxide;chromium (PubChem CID 135083024) has the molecular formula C15H14AlClCrO3 and a molecular weight of 356.71 g/mol. Its IUPAC name is (3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole;carbon monoxide;chromium.

Molecular Properties

Compound Name(3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole;carbon monoxide;chromium
PubChem CID135083024
Molecular FormulaC15H14AlClCrO3
Molecular Weight356.71 g/mol
Exact Mass355.99
IUPAC Name(3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole;carbon monoxide;chromium
SMILESCl[Al]1C[C@H]2CCc3ccccc3[C@H]2C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C12H14.3CO.Al.ClH.Cr/c1-9-7-8-11-5-3-4-6-12(11)10(9)2;3*1-2;;;/h3-6,9-10H,1-2,7-8H2;;;;;1H;/q;;;;+1;;/p-1/t9-,10-;;;;;;/m0....../s1
InChIKeyZEDDMYGFCYQEKA-QKQLYHDRSA-M
XLogP3.46
TPSA59.70 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.71
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole
CID 135083025
1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalene
CID 156649341
(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline
CID 54260071
(4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one
CID 141032918
(1S)-1-cyclopentyl-2,3-dihydro-1H-indene
CID 134946753
4-[(1S)-2,3-dihydro-1H-inden-1-yl]piperidine
CID 92981221
1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one
CID 19347400
(3aR,9bR)-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 10261870
(1S,2S)-2-chloro-1-fluoro-1,2,3,4-tetrahydronaphthalene
CID 130981221
(4aR,10bR)-3-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
CID 45260521
2-iodotricyclo[9.4.0.03,8]pentadeca-1(15),11,13-triene
CID 139448646
(2R)-2-[(1R)-2,3-dihydro-1H-inden-1-yl]pyrrolidine
CID 125041313

Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole;carbon monoxide;chromium?
The IUPAC name of (3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole;carbon monoxide;chromium (CID 135083024) is (3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole;carbon monoxide;chromium.
What is the SMILES notation for (3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole;carbon monoxide;chromium?
The canonical SMILES for (3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole;carbon monoxide;chromium is Cl[Al]1C[C@H]2CCc3ccccc3[C@H]2C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr].
What is the InChIKey of (3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole;carbon monoxide;chromium?
The InChIKey is ZEDDMYGFCYQEKA-QKQLYHDRSA-M. The full InChI is InChI=1S/C12H14.3CO.Al.ClH.Cr/c1-9-7-8-11-5-3-4-6-12(11)10(9)2;3*1-2;;;/h3-6,9-10H,1-2,7-8H2;;;;;1H;/q;;;;+1;;/p-1/t9-,10-;;;;;;/m0....../s1.
What are the key properties of (3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole;carbon monoxide;chromium?
(3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole;carbon monoxide;chromium has a molecular weight of 356.71 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole;carbon monoxide;chromium is sourced from PubChem (CID 135083024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).