7,17-dimethyl-12-phenyl-12-borapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C28H21B — CID 58776552

IUPAC7,17-dimethyl-12-phenyl-12-borapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCc1cccc2c3c(ccc12)B(c1ccccc1)c1ccc2c(C)cccc2c1-3
InChIInChI=1S/C28H21B/c1-18-8-6-12-23-21(18)14-16-25-27(23)28-24-13-7-9-19(2)22(24)15-17-26(28)29(25)20-10-4-3-5-11-20/h3-17H,1-2H3
InChIKeyMCTYPQSXCYBERF-UHFFFAOYSA-N
MW368.29 g/mol
LogP5.11
Rot. Bonds1

About 7,17-dimethyl-12-phenyl-12-borapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

7,17-dimethyl-12-phenyl-12-borapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 58776552) has the molecular formula C28H21B and a molecular weight of 368.29 g/mol. Its IUPAC name is 7,17-dimethyl-12-phenyl-12-borapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name7,17-dimethyl-12-phenyl-12-borapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID58776552
Molecular FormulaC28H21B
Molecular Weight368.29 g/mol
Exact Mass368.17
IUPAC Name7,17-dimethyl-12-phenyl-12-borapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCc1cccc2c3c(ccc12)B(c1ccccc1)c1ccc2c(C)cccc2c1-3
InChIInChI=1S/C28H21B/c1-18-8-6-12-23-21(18)14-16-25-27(23)28-24-13-7-9-19(2)22(24)15-17-26(28)29(25)20-10-4-3-5-11-20/h3-17H,1-2H3
InChIKeyMCTYPQSXCYBERF-UHFFFAOYSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.29
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7,17-dimethyl-12-phenyl-12-borapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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DIBENZ(a,h)ANTHRACENE
CID 5889

Frequently Asked Questions

What is the IUPAC name of 7,17-dimethyl-12-phenyl-12-borapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 7,17-dimethyl-12-phenyl-12-borapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 58776552) is 7,17-dimethyl-12-phenyl-12-borapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 7,17-dimethyl-12-phenyl-12-borapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 7,17-dimethyl-12-phenyl-12-borapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is Cc1cccc2c3c(ccc12)B(c1ccccc1)c1ccc2c(C)cccc2c1-3.
What is the InChIKey of 7,17-dimethyl-12-phenyl-12-borapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is MCTYPQSXCYBERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21B/c1-18-8-6-12-23-21(18)14-16-25-27(23)28-24-13-7-9-19(2)22(24)15-17-26(28)29(25)20-10-4-3-5-11-20/h3-17H,1-2H3.
What are the key properties of 7,17-dimethyl-12-phenyl-12-borapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
7,17-dimethyl-12-phenyl-12-borapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 368.29 g/mol, XLogP of 5.11, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-dimethyl-12-phenyl-12-borapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 58776552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).