(11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl)-(4-phenylphenoxy)alumane

C23H19AlNO2+ — CID 162312118

IUPAC(11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl)-(4-phenylphenoxy)alumane
SMILESCc1ccc2cccc3c2[n+]1C([AlH]Oc1ccc(-c2ccccc2)cc1)O3
InChIInChI=1S/C12H10O.C11H9NO.Al.H/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-8-5-6-9-3-2-4-10-11(9)12(8)7-13-10;;/h1-9,13H;2-7H,1H3;;/q;2*+1;/p-1
InChIKeyFDYYIKLWMDMHOW-UHFFFAOYSA-M
MW368.39 g/mol
LogP4.38
Rot. Bonds4

About (11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl)-(4-phenylphenoxy)alumane

(11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl)-(4-phenylphenoxy)alumane (PubChem CID 162312118) has the molecular formula C23H19AlNO2+ and a molecular weight of 368.39 g/mol. Its IUPAC name is (11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl)-(4-phenylphenoxy)alumane.

Molecular Properties

Compound Name(11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl)-(4-phenylphenoxy)alumane
PubChem CID162312118
Molecular FormulaC23H19AlNO2+
Molecular Weight368.39 g/mol
Exact Mass368.12
IUPAC Name(11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl)-(4-phenylphenoxy)alumane
SMILESCc1ccc2cccc3c2[n+]1C([AlH]Oc1ccc(-c2ccccc2)cc1)O3
InChIInChI=1S/C12H10O.C11H9NO.Al.H/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-8-5-6-9-3-2-4-10-11(9)12(8)7-13-10;;/h1-9,13H;2-7H,1H3;;/q;2*+1;/p-1
InChIKeyFDYYIKLWMDMHOW-UHFFFAOYSA-M
XLogP4.38
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl)-(4-phenylphenoxy)alumane with MolForge

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Related Compounds

N-(4-methoxyphenyl)-4-phenylaniline
CID 57004376
8,10,12-trimethyl-11-(4-methylphenoxy)-13-oxa-11-aza-9-azoniatetracyclo[7.4.1.05,14.010,12]tetradeca-1,3,5(14),6,8-pentaene
CID 123448881
methane;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene
CID 160612603
CID 58827918
CID 58827918
N-methyl-3-naphthalen-2-yl-N-phenylaniline
CID 149001874
N-[4-(4-methylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 145442294
N-methyl-8-phenyl-N-(4-phenylphenyl)naphthalen-2-amine
CID 163926030
1-(cyclodecapentaenyl)-5-methylcyclodeca-1,3,5,7,9-pentaene
CID 123859615
1-methoxy-4-phenylbenzene;methyloxidanium
CID 144616924
2-methoxynaphthalene;2-phenylnaphthalene
CID 173269029
CID 172725087
CID 172725087
bis(1,1'-biphenyl);ethane;naphthalene;toluene
CID 159439473

Frequently Asked Questions

What is the IUPAC name of (11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl)-(4-phenylphenoxy)alumane?
The IUPAC name of (11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl)-(4-phenylphenoxy)alumane (CID 162312118) is (11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl)-(4-phenylphenoxy)alumane.
What is the SMILES notation for (11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl)-(4-phenylphenoxy)alumane?
The canonical SMILES for (11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl)-(4-phenylphenoxy)alumane is Cc1ccc2cccc3c2[n+]1C([AlH]Oc1ccc(-c2ccccc2)cc1)O3.
What is the InChIKey of (11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl)-(4-phenylphenoxy)alumane?
The InChIKey is FDYYIKLWMDMHOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10O.C11H9NO.Al.H/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-8-5-6-9-3-2-4-10-11(9)12(8)7-13-10;;/h1-9,13H;2-7H,1H3;;/q;2*+1;/p-1.
What are the key properties of (11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl)-(4-phenylphenoxy)alumane?
(11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl)-(4-phenylphenoxy)alumane has a molecular weight of 368.39 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11-methyl-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl)-(4-phenylphenoxy)alumane is sourced from PubChem (CID 162312118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).