3,9-ditert-butyl-14,30-diphenyl-13,15,29,31-tetraoxa-14,30-diboraheptacyclo[25.5.1.111,17.05,32.07,12.016,21.023,28]tetratriaconta-1(32),2,4,7,9,11,16(21),17,19,23(28),24,26-dodecaene

C48H46B2O4 — CID 132503550

IUPAC3,9-ditert-butyl-14,30-diphenyl-13,15,29,31-tetraoxa-14,30-diboraheptacyclo[25.5.1.111,17.05,32.07,12.016,21.023,28]tetratriaconta-1(32),2,4,7,9,11,16(21),17,19,23(28),24,26-dodecaene
SMILESCC(C)(C)c1cc2c3c(c1)Cc1cc(C(C)(C)C)cc4c1OB(c1ccccc1)Oc1c(cccc1C4)Cc1cccc(c1OB(c1ccccc1)O3)C2
InChIInChI=1S/C48H46B2O4/c1-47(2,3)39-27-35-24-33-17-13-15-31-23-32-16-14-18-34-25-36-28-40(48(4,5)6)30-38(46(36)54-50(52-44(32)34)42-21-11-8-12-22-42)26-37(29-39)45(35)53-49(51-43(31)33)41-19-9-7-10-20-41/h7-22,27-30H,23-26H2,1-6H3
InChIKeyLVRLAQFGUCNIJP-UHFFFAOYSA-N
MW708.52 g/mol
LogP9.29
Rot. Bonds2

About 3,9-ditert-butyl-14,30-diphenyl-13,15,29,31-tetraoxa-14,30-diboraheptacyclo[25.5.1.111,17.05,32.07,12.016,21.023,28]tetratriaconta-1(32),2,4,7,9,11,16(21),17,19,23(28),24,26-dodecaene

3,9-ditert-butyl-14,30-diphenyl-13,15,29,31-tetraoxa-14,30-diboraheptacyclo[25.5.1.111,17.05,32.07,12.016,21.023,28]tetratriaconta-1(32),2,4,7,9,11,16(21),17,19,23(28),24,26-dodecaene (PubChem CID 132503550) has the molecular formula C48H46B2O4 and a molecular weight of 708.52 g/mol. Its IUPAC name is 3,9-ditert-butyl-14,30-diphenyl-13,15,29,31-tetraoxa-14,30-diboraheptacyclo[25.5.1.111,17.05,32.07,12.016,21.023,28]tetratriaconta-1(32),2,4,7,9,11,16(21),17,19,23(28),24,26-dodecaene.

Molecular Properties

Compound Name3,9-ditert-butyl-14,30-diphenyl-13,15,29,31-tetraoxa-14,30-diboraheptacyclo[25.5.1.111,17.05,32.07,12.016,21.023,28]tetratriaconta-1(32),2,4,7,9,11,16(21),17,19,23(28),24,26-dodecaene
PubChem CID132503550
Molecular FormulaC48H46B2O4
Molecular Weight708.52 g/mol
Exact Mass708.36
IUPAC Name3,9-ditert-butyl-14,30-diphenyl-13,15,29,31-tetraoxa-14,30-diboraheptacyclo[25.5.1.111,17.05,32.07,12.016,21.023,28]tetratriaconta-1(32),2,4,7,9,11,16(21),17,19,23(28),24,26-dodecaene
SMILESCC(C)(C)c1cc2c3c(c1)Cc1cc(C(C)(C)C)cc4c1OB(c1ccccc1)Oc1c(cccc1C4)Cc1cccc(c1OB(c1ccccc1)O3)C2
InChIInChI=1S/C48H46B2O4/c1-47(2,3)39-27-35-24-33-17-13-15-31-23-32-16-14-18-34-25-36-28-40(48(4,5)6)30-38(46(36)54-50(52-44(32)34)42-21-11-8-12-22-42)26-37(29-39)45(35)53-49(51-43(31)33)41-19-9-7-10-20-41/h7-22,27-30H,23-26H2,1-6H3
InChIKeyLVRLAQFGUCNIJP-UHFFFAOYSA-N
XLogP9.29
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.52
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,9-ditert-butyl-14,30-diphenyl-13,15,29,31-tetraoxa-14,30-diboraheptacyclo[25.5.1.111,17.05,32.07,12.016,21.023,28]tetratriaconta-1(32),2,4,7,9,11,16(21),17,19,23(28),24,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,9-ditert-butyl-14,30-diphenyl-13,15,29,31-tetraoxa-14,30-diboraheptacyclo[25.5.1.111,17.05,32.07,12.016,21.023,28]tetratriaconta-1(32),2,4,7,9,11,16(21),17,19,23(28),24,26-dodecaene?
The IUPAC name of 3,9-ditert-butyl-14,30-diphenyl-13,15,29,31-tetraoxa-14,30-diboraheptacyclo[25.5.1.111,17.05,32.07,12.016,21.023,28]tetratriaconta-1(32),2,4,7,9,11,16(21),17,19,23(28),24,26-dodecaene (CID 132503550) is 3,9-ditert-butyl-14,30-diphenyl-13,15,29,31-tetraoxa-14,30-diboraheptacyclo[25.5.1.111,17.05,32.07,12.016,21.023,28]tetratriaconta-1(32),2,4,7,9,11,16(21),17,19,23(28),24,26-dodecaene.
What is the SMILES notation for 3,9-ditert-butyl-14,30-diphenyl-13,15,29,31-tetraoxa-14,30-diboraheptacyclo[25.5.1.111,17.05,32.07,12.016,21.023,28]tetratriaconta-1(32),2,4,7,9,11,16(21),17,19,23(28),24,26-dodecaene?
The canonical SMILES for 3,9-ditert-butyl-14,30-diphenyl-13,15,29,31-tetraoxa-14,30-diboraheptacyclo[25.5.1.111,17.05,32.07,12.016,21.023,28]tetratriaconta-1(32),2,4,7,9,11,16(21),17,19,23(28),24,26-dodecaene is CC(C)(C)c1cc2c3c(c1)Cc1cc(C(C)(C)C)cc4c1OB(c1ccccc1)Oc1c(cccc1C4)Cc1cccc(c1OB(c1ccccc1)O3)C2.
What is the InChIKey of 3,9-ditert-butyl-14,30-diphenyl-13,15,29,31-tetraoxa-14,30-diboraheptacyclo[25.5.1.111,17.05,32.07,12.016,21.023,28]tetratriaconta-1(32),2,4,7,9,11,16(21),17,19,23(28),24,26-dodecaene?
The InChIKey is LVRLAQFGUCNIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46B2O4/c1-47(2,3)39-27-35-24-33-17-13-15-31-23-32-16-14-18-34-25-36-28-40(48(4,5)6)30-38(46(36)54-50(52-44(32)34)42-21-11-8-12-22-42)26-37(29-39)45(35)53-49(51-43(31)33)41-19-9-7-10-20-41/h7-22,27-30H,23-26H2,1-6H3.
What are the key properties of 3,9-ditert-butyl-14,30-diphenyl-13,15,29,31-tetraoxa-14,30-diboraheptacyclo[25.5.1.111,17.05,32.07,12.016,21.023,28]tetratriaconta-1(32),2,4,7,9,11,16(21),17,19,23(28),24,26-dodecaene?
3,9-ditert-butyl-14,30-diphenyl-13,15,29,31-tetraoxa-14,30-diboraheptacyclo[25.5.1.111,17.05,32.07,12.016,21.023,28]tetratriaconta-1(32),2,4,7,9,11,16(21),17,19,23(28),24,26-dodecaene has a molecular weight of 708.52 g/mol, XLogP of 9.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-ditert-butyl-14,30-diphenyl-13,15,29,31-tetraoxa-14,30-diboraheptacyclo[25.5.1.111,17.05,32.07,12.016,21.023,28]tetratriaconta-1(32),2,4,7,9,11,16(21),17,19,23(28),24,26-dodecaene is sourced from PubChem (CID 132503550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).