CID 135082465

C20H32BN- — CID 135082465

IUPAC—
SMILESCC1C([B-](C#N)C2CCC3CC2C3(C)C)CC2CC1C2(C)C
InChIInChI=1S/C20H32BN/c1-12-15-9-14(20(15,4)5)10-18(12)21(11-22)17-7-6-13-8-16(17)19(13,2)3/h12-18H,6-10H2,1-5H3/q-1
InChIKeyBPXGQKRMNIUUNB-UHFFFAOYSA-N
MW297.30 g/mol
LogP5.44
Rot. Bonds2

About CID 135082465

CID 135082465 (PubChem CID 135082465) has the molecular formula C20H32BN- and a molecular weight of 297.30 g/mol.

Molecular Properties

Compound NameCID 135082465
PubChem CID135082465
Molecular FormulaC20H32BN-
Molecular Weight297.30 g/mol
Exact Mass297.26
IUPAC Name—
SMILESCC1C([B-](C#N)C2CCC3CC2C3(C)C)CC2CC1C2(C)C
InChIInChI=1S/C20H32BN/c1-12-15-9-14(20(15,4)5)10-18(12)21(11-22)17-7-6-13-8-16(17)19(13,2)3/h12-18H,6-10H2,1-5H3/q-1
InChIKeyBPXGQKRMNIUUNB-UHFFFAOYSA-N
XLogP5.44
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.30
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 134904131
CID 134904131
azane;(5R)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 143055597
(1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 6429433
ethane;(1R,2R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 142979197
ethane;(2R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 142979252
(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
CID 54037788
(1R,2R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol
CID 11263535
(1R,5R)-2,6,6-trimethyl-3-[[(1R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methyl]bicyclo[3.1.1]heptane
CID 158391246
zinc bis(2-methanidyl-6,6-dimethylbicyclo[3.1.1]heptane)
CID 19695024
ethane;methane;bis(2,3,6,6-tetramethylbicyclo[3.1.1]heptane);yttrium
CID 157116099
zinc bis((1S,5S)-2-methanidyl-6,6-dimethylbicyclo[3.1.1]heptane)
CID 24943249
(1R,2S,5R)-2-methanidyl-6,6-dimethylbicyclo[3.1.1]heptane;zinc
CID 134864548

Frequently Asked Questions

What is the IUPAC name of CID 135082465?
The IUPAC name of CID 135082465 (CID 135082465) is not available.
What is the SMILES notation for CID 135082465?
The canonical SMILES for CID 135082465 is CC1C([B-](C#N)C2CCC3CC2C3(C)C)CC2CC1C2(C)C.
What is the InChIKey of CID 135082465?
The InChIKey is BPXGQKRMNIUUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BN/c1-12-15-9-14(20(15,4)5)10-18(12)21(11-22)17-7-6-13-8-16(17)19(13,2)3/h12-18H,6-10H2,1-5H3/q-1.
What are the key properties of CID 135082465?
CID 135082465 has a molecular weight of 297.30 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135082465 is sourced from PubChem (CID 135082465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).