dimethoxy-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane

C30H51BO2 — CID 177455219

IUPACdimethoxy-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane
SMILESCCC1(CC)CC(CC)(CC)c2c1cc1c(c2B(OC)OC)C(CC)(CC)CC1(CC)CC
InChIInChI=1S/C30H51BO2/c1-11-27(12-2)20-29(15-5,16-6)24-22(27)19-23-25(26(24)31(32-9)33-10)30(17-7,18-8)21-28(23,13-3)14-4/h19H,11-18,20-21H2,1-10H3
InChIKeyVXHOPQOBWUTWME-UHFFFAOYSA-N
MW454.55 g/mol
LogP7.71
Rot. Bonds11

About dimethoxy-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane

dimethoxy-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane (PubChem CID 177455219) has the molecular formula C30H51BO2 and a molecular weight of 454.55 g/mol. Its IUPAC name is dimethoxy-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane.

Molecular Properties

Compound Namedimethoxy-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane
PubChem CID177455219
Molecular FormulaC30H51BO2
Molecular Weight454.55 g/mol
Exact Mass454.40
IUPAC Namedimethoxy-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane
SMILESCCC1(CC)CC(CC)(CC)c2c1cc1c(c2B(OC)OC)C(CC)(CC)CC1(CC)CC
InChIInChI=1S/C30H51BO2/c1-11-27(12-2)20-29(15-5,16-6)24-22(27)19-23-25(26(24)31(32-9)33-10)30(17-7,18-8)21-28(23,13-3)14-4/h19H,11-18,20-21H2,1-10H3
InChIKeyVXHOPQOBWUTWME-UHFFFAOYSA-N
XLogP7.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 177395241
CID 177395241
dideuterio-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane
CID 139116456
1,1,7,7-tetraethyl-4-iodo-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene
CID 132596556
CID 136688256
CID 136688256
1,1,3,3-tetraethyl-5,6-dimethyl-2H-indene
CID 91073277
1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4-thiolate
CID 102477634
(E)-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)-[(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)-thiophen-2-ylsilylidene]-thiophen-2-ylsilane
CID 101498985
dibromo-naphthalen-1-yl-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)silane
CID 102529230
(E)-(9,9-dimethylfluoren-2-yl)-[(9,9-dimethylfluoren-2-yl)-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)germylidene]-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)germane
CID 177494089
dilithium;1,1,3,3,5,5,7,7-octaethyl-4,6-dihydro-2H-s-indacen-4-ide;oxolane;bromide
CID 139171961
(4-dimethoxyboranyl-2,3,5,6-tetraoctoxyphenyl)-dimethoxyborane
CID 10652542
4,4-diethyl-7-methoxy-2,3-dihydronaphthalen-1-one
CID 18180234

Frequently Asked Questions

What is the IUPAC name of dimethoxy-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane?
The IUPAC name of dimethoxy-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane (CID 177455219) is dimethoxy-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane.
What is the SMILES notation for dimethoxy-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane?
The canonical SMILES for dimethoxy-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane is CCC1(CC)CC(CC)(CC)c2c1cc1c(c2B(OC)OC)C(CC)(CC)CC1(CC)CC.
What is the InChIKey of dimethoxy-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane?
The InChIKey is VXHOPQOBWUTWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51BO2/c1-11-27(12-2)20-29(15-5,16-6)24-22(27)19-23-25(26(24)31(32-9)33-10)30(17-7,18-8)21-28(23,13-3)14-4/h19H,11-18,20-21H2,1-10H3.
What are the key properties of dimethoxy-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane?
dimethoxy-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane has a molecular weight of 454.55 g/mol, XLogP of 7.71, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethoxy-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane is sourced from PubChem (CID 177455219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).