11-(2-tert-butylphenyl)-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C30H27B — CID 174066974

IUPAC11-(2-tert-butylphenyl)-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCC(C)(C)c1ccccc1-c1cc2c3c(c1)Cc1ccccc1B3c1ccccc1C2
InChIInChI=1S/C30H27B/c1-30(2,3)26-13-7-6-12-25(26)22-18-23-16-20-10-4-8-14-27(20)31-28-15-9-5-11-21(28)17-24(19-22)29(23)31/h4-15,18-19H,16-17H2,1-3H3
InChIKeyKGNPAVSZTWLGLB-UHFFFAOYSA-N
MW398.36 g/mol
LogP4.98
Rot. Bonds1

About 11-(2-tert-butylphenyl)-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-(2-tert-butylphenyl)-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 174066974) has the molecular formula C30H27B and a molecular weight of 398.36 g/mol. Its IUPAC name is 11-(2-tert-butylphenyl)-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name11-(2-tert-butylphenyl)-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID174066974
Molecular FormulaC30H27B
Molecular Weight398.36 g/mol
Exact Mass398.22
IUPAC Name11-(2-tert-butylphenyl)-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCC(C)(C)c1ccccc1-c1cc2c3c(c1)Cc1ccccc1B3c1ccccc1C2
InChIInChI=1S/C30H27B/c1-30(2,3)26-13-7-6-12-25(26)22-18-23-16-20-10-4-8-14-27(20)31-28-15-9-5-11-21(28)17-24(19-22)29(23)31/h4-15,18-19H,16-17H2,1-3H3
InChIKeyKGNPAVSZTWLGLB-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 11-(2-tert-butylphenyl)-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2-tert-butylphenyl)-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 11-(2-tert-butylphenyl)-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 174066974) is 11-(2-tert-butylphenyl)-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 11-(2-tert-butylphenyl)-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 11-(2-tert-butylphenyl)-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1ccccc1-c1cc2c3c(c1)Cc1ccccc1B3c1ccccc1C2.
What is the InChIKey of 11-(2-tert-butylphenyl)-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The InChIKey is KGNPAVSZTWLGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27B/c1-30(2,3)26-13-7-6-12-25(26)22-18-23-16-20-10-4-8-14-27(20)31-28-15-9-5-11-21(28)17-24(19-22)29(23)31/h4-15,18-19H,16-17H2,1-3H3.
What are the key properties of 11-(2-tert-butylphenyl)-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
11-(2-tert-butylphenyl)-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 398.36 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-tert-butylphenyl)-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 174066974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).