dimethoxy-(12-propan-2-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)borane

C21H27BO2 — CID 4093142

IUPACdimethoxy-(12-propan-2-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)borane
SMILESCOB(OC)c1cc2ccc1CCc1ccc(cc1C(C)C)CC2
InChIInChI=1S/C21H27BO2/c1-15(2)20-13-16-5-6-17-8-10-19(12-11-18(20)9-7-16)21(14-17)22(23-3)24-4/h7-10,13-15H,5-6,11-12H2,1-4H3
InChIKeyMOUGCMQZXYTWPY-UHFFFAOYSA-N
MW322.26 g/mol
LogP3.68
Rot. Bonds4

About dimethoxy-(12-propan-2-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)borane

dimethoxy-(12-propan-2-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)borane (PubChem CID 4093142) has the molecular formula C21H27BO2 and a molecular weight of 322.26 g/mol. Its IUPAC name is dimethoxy-(12-propan-2-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)borane.

Molecular Properties

Compound Namedimethoxy-(12-propan-2-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)borane
PubChem CID4093142
Molecular FormulaC21H27BO2
Molecular Weight322.26 g/mol
Exact Mass322.21
IUPAC Namedimethoxy-(12-propan-2-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)borane
SMILESCOB(OC)c1cc2ccc1CCc1ccc(cc1C(C)C)CC2
InChIInChI=1S/C21H27BO2/c1-15(2)20-13-16-5-6-17-8-10-19(12-11-18(20)9-7-16)21(14-17)22(23-3)24-4/h7-10,13-15H,5-6,11-12H2,1-4H3
InChIKeyMOUGCMQZXYTWPY-UHFFFAOYSA-N
XLogP3.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethoxy-(12-propan-2-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)borane?
The IUPAC name of dimethoxy-(12-propan-2-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)borane (CID 4093142) is dimethoxy-(12-propan-2-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)borane.
What is the SMILES notation for dimethoxy-(12-propan-2-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)borane?
The canonical SMILES for dimethoxy-(12-propan-2-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)borane is COB(OC)c1cc2ccc1CCc1ccc(cc1C(C)C)CC2.
What is the InChIKey of dimethoxy-(12-propan-2-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)borane?
The InChIKey is MOUGCMQZXYTWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BO2/c1-15(2)20-13-16-5-6-17-8-10-19(12-11-18(20)9-7-16)21(14-17)22(23-3)24-4/h7-10,13-15H,5-6,11-12H2,1-4H3.
What are the key properties of dimethoxy-(12-propan-2-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)borane?
dimethoxy-(12-propan-2-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)borane has a molecular weight of 322.26 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethoxy-(12-propan-2-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)borane is sourced from PubChem (CID 4093142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).