3-methyl-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

C13H13B — CID 177264468

IUPAC3-methyl-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCB1Cc2cccc3cccc(c23)C1
InChIInChI=1S/C13H13B/c1-14-8-11-6-2-4-10-5-3-7-12(9-14)13(10)11/h2-7H,8-9H2,1H3
InChIKeyYEOHDDPGVFJNGZ-UHFFFAOYSA-N
MW180.06 g/mol
LogP3.14
Rot. Bonds

About 3-methyl-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

3-methyl-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (PubChem CID 177264468) has the molecular formula C13H13B and a molecular weight of 180.06 g/mol. Its IUPAC name is 3-methyl-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.

Molecular Properties

Compound Name3-methyl-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
PubChem CID177264468
Molecular FormulaC13H13B
Molecular Weight180.06 g/mol
Exact Mass180.11
IUPAC Name3-methyl-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCB1Cc2cccc3cccc(c23)C1
InChIInChI=1S/C13H13B/c1-14-8-11-6-2-4-10-5-3-7-12(9-14)13(10)11/h2-7H,8-9H2,1H3
InChIKeyYEOHDDPGVFJNGZ-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.06
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-dihydroacenaphthylene
CID 161018660
1,2-dihydroacenaphthylene;dioxotitanium
CID 175288385
1,2-dihydroacenaphthylene;perylene
CID 157201241
12-methyl-11,13-dithiatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene
CID 603823
2,2-dichloro-1,3-dihydrophenalene
CID 174423090
N-propan-2-yl-2,3-dihydro-1H-phenalen-2-amine
CID 70389017
1,2-dihydroacenaphthylene;9H-fluorene;propane
CID 158482516
1,2-dihydroacenaphthylene;methyl prop-2-enoate
CID 174934441
2-methyl-1H-phenalene
CID 71398400
anthracene;1,2-dihydroacenaphthylene;perylene
CID 161092336
11-oxatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-one
CID 101074094
12-methoxy-12-oxido-11,13-dioxa-12-phosphoniatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene
CID 101178463

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The IUPAC name of 3-methyl-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (CID 177264468) is 3-methyl-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.
What is the SMILES notation for 3-methyl-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The canonical SMILES for 3-methyl-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is CB1Cc2cccc3cccc(c23)C1.
What is the InChIKey of 3-methyl-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The InChIKey is YEOHDDPGVFJNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13B/c1-14-8-11-6-2-4-10-5-3-7-12(9-14)13(10)11/h2-7H,8-9H2,1H3.
What are the key properties of 3-methyl-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
3-methyl-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene has a molecular weight of 180.06 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is sourced from PubChem (CID 177264468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).