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

C28H47B — CID 139116456

IUPACdideuterio-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane
SMILES[2H]B([2H])c1c2c(cc3c1C(CC)(CC)CC3(CC)CC)C(CC)(CC)CC2(CC)CC
InChIInChI=1S/C28H47B/c1-9-25(10-2)18-27(13-5,14-6)22-20(25)17-21-23(24(22)29)28(15-7,16-8)19-26(21,11-3)12-4/h17H,9-16,18-19,29H2,1-8H3/i29D2
InChIKeyAWELJNHLRGOZPC-DNBURNPGSA-N
MW396.51 g/mol
LogP6.98
Rot. Bonds9

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

dideuterio-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane (PubChem CID 139116456) has the molecular formula C28H47B and a molecular weight of 396.51 g/mol. Its IUPAC name is dideuterio-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane.

Molecular Properties

Compound Namedideuterio-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane
PubChem CID139116456
Molecular FormulaC28H47B
Molecular Weight396.51 g/mol
Exact Mass396.39
IUPAC Namedideuterio-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane
SMILES[2H]B([2H])c1c2c(cc3c1C(CC)(CC)CC3(CC)CC)C(CC)(CC)CC2(CC)CC
InChIInChI=1S/C28H47B/c1-9-25(10-2)18-27(13-5,14-6)22-20(25)17-21-23(24(22)29)28(15-7,16-8)19-26(21,11-3)12-4/h17H,9-16,18-19,29H2,1-8H3/i29D2
InChIKeyAWELJNHLRGOZPC-DNBURNPGSA-N
XLogP6.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze dideuterio-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane with MolForge

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Related Compounds

CID 177395241
CID 177395241
dimethoxy-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane
CID 177455219
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
1,1,7,7-tetraethyl-4-iodo-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene
CID 132596556
(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
2,4-bis[4-[4-(1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)-N-[4-(1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)phenyl]anilino]phenyl]cyclobutane-1,3-diolate
CID 164756189
(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
CID 177412276
CID 177412276

Frequently Asked Questions

What is the IUPAC name of dideuterio-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane?
The IUPAC name of dideuterio-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane (CID 139116456) is dideuterio-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane.
What is the SMILES notation for dideuterio-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane?
The canonical SMILES for dideuterio-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane is [2H]B([2H])c1c2c(cc3c1C(CC)(CC)CC3(CC)CC)C(CC)(CC)CC2(CC)CC.
What is the InChIKey of dideuterio-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane?
The InChIKey is AWELJNHLRGOZPC-DNBURNPGSA-N. The full InChI is InChI=1S/C28H47B/c1-9-25(10-2)18-27(13-5,14-6)22-20(25)17-21-23(24(22)29)28(15-7,16-8)19-26(21,11-3)12-4/h17H,9-16,18-19,29H2,1-8H3/i29D2.
What are the key properties of dideuterio-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane?
dideuterio-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane has a molecular weight of 396.51 g/mol, XLogP of 6.98, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dideuterio-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane is sourced from PubChem (CID 139116456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).