(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)boronic acid

C23H19BO2 — CID 58151580

IUPAC(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)boronic acid
SMILESCC1(C)c2ccc3ccccc3c2-c2c1cc(B(O)O)c1ccccc21
InChIInChI=1S/C23H19BO2/c1-23(2)18-12-11-14-7-3-4-8-15(14)21(18)22-17-10-6-5-9-16(17)20(24(25)26)13-19(22)23/h3-13,25-26H,1-2H3
InChIKeyKVBVFDVQZHOLII-UHFFFAOYSA-N
MW338.22 g/mol
LogP3.98
Rot. Bonds1

About (12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)boronic acid

(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)boronic acid (PubChem CID 58151580) has the molecular formula C23H19BO2 and a molecular weight of 338.22 g/mol. Its IUPAC name is (12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)boronic acid.

Molecular Properties

Compound Name(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)boronic acid
PubChem CID58151580
Molecular FormulaC23H19BO2
Molecular Weight338.22 g/mol
Exact Mass338.15
IUPAC Name(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)boronic acid
SMILESCC1(C)c2ccc3ccccc3c2-c2c1cc(B(O)O)c1ccccc21
InChIInChI=1S/C23H19BO2/c1-23(2)18-12-11-14-7-3-4-8-15(14)21(18)22-17-10-6-5-9-16(17)20(24(25)26)13-19(22)23/h3-13,25-26H,1-2H3
InChIKeyKVBVFDVQZHOLII-UHFFFAOYSA-N
XLogP3.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)boronic acid with MolForge

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Related Compounds

12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethene
CID 91481070
N,N-bis(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 130290230
9-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethyl-15-naphthalen-1-ylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58479641
9-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12,15-trimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58479668
12,12-dimethyl-9-(4-naphthalen-1-ylnaphthalen-1-yl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58151571
15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane
CID 91010195
5,5,19,19-tetramethylnonacyclo[18.16.0.02,18.04,16.06,15.09,14.023,36.024,33.025,30]hexatriaconta-1(20),2(18),3,6(15),7,9,11,13,16,21,23(36),24(33),25,27,29,31,34-heptadecaene
CID 58261583
16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.021,26]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20(29),21,23,25,27-tetradecaene;ethane
CID 91396085
12,12-dimethyl-9-[4-(6-naphthalen-2-ylnaphthalen-2-yl)naphthalen-2-yl]pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140710600
16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene
CID 59742000
7,7-dimethylbenzo[c]fluorene;hydroiodide
CID 144938625
7,7-dimethylbenzo[c]fluorene;ethane
CID 90712910

Frequently Asked Questions

What is the IUPAC name of (12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)boronic acid?
The IUPAC name of (12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)boronic acid (CID 58151580) is (12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)boronic acid.
What is the SMILES notation for (12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)boronic acid?
The canonical SMILES for (12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)boronic acid is CC1(C)c2ccc3ccccc3c2-c2c1cc(B(O)O)c1ccccc21.
What is the InChIKey of (12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)boronic acid?
The InChIKey is KVBVFDVQZHOLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BO2/c1-23(2)18-12-11-14-7-3-4-8-15(14)21(18)22-17-10-6-5-9-16(17)20(24(25)26)13-19(22)23/h3-13,25-26H,1-2H3.
What are the key properties of (12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)boronic acid?
(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)boronic acid has a molecular weight of 338.22 g/mol, XLogP of 3.98, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)boronic acid is sourced from PubChem (CID 58151580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).