9,14,27,32-tetratert-butyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene

C56H52B2 — CID 170526033

About 9,14,27,32-tetratert-butyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene

9,14,27,32-tetratert-butyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene (PubChem CID 170526033) has the molecular formula C56H52B2 and a molecular weight of 746.66 g/mol. Its IUPAC name is 9,14,27,32-tetratert-butyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene.

Molecular Properties

• Compound Name: 9,14,27,32-tetratert-butyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene
• PubChem CID: 170526033
• Molecular Formula: C56H52B2
• Molecular Weight: 746.66 g/mol
• Exact Mass: 746.43
• IUPAC Name: 9,14,27,32-tetratert-butyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene
• SMILES: CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)cc3c1B2c1cc2ccc4c5c(cc6ccc-3c1c6c25)B1c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)cc-4c21
• InChI: InChI=1S/C56H52B2/c1-53(2,3)31-15-19-43-37(23-31)41-27-33(55(7,8)9)25-39-35-17-13-30-22-46-50-36(18-14-29-21-45(57(43)51(39)41)49(35)47(30)48(29)50)40-26-34(56(10,11)12)28-42-38-24-32(54(4,5)6)16-20-44(38)58(46)52(40)42/h13-28H,1-12H3
• InChIKey: QDPLVIOOZZWEGI-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 0.00 Ų
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.66
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9,14,27,32-tetratert-butyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene?

The IUPAC name of 9,14,27,32-tetratert-butyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene (CID 170526033) is 9,14,27,32-tetratert-butyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene.

What is the SMILES notation for 9,14,27,32-tetratert-butyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene?

The canonical SMILES for 9,14,27,32-tetratert-butyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene is CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)cc3c1B2c1cc2ccc4c5c(cc6ccc-3c1c6c25)B1c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)cc-4c21.

What is the InChIKey of 9,14,27,32-tetratert-butyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene?

The InChIKey is QDPLVIOOZZWEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52B2/c1-53(2,3)31-15-19-43-37(23-31)41-27-33(55(7,8)9)25-39-35-17-13-30-22-46-50-36(18-14-29-21-45(57(43)51(39)41)49(35)47(30)48(29)50)40-26-34(56(10,11)12)28-42-38-24-32(54(4,5)6)16-20-44(38)58(46)52(40)42/h13-28H,1-12H3.

What are the key properties of 9,14,27,32-tetratert-butyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene?

9,14,27,32-tetratert-butyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene has a molecular weight of 746.66 g/mol, XLogP of 10.73, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9,14,27,32-tetratert-butyl-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12,14,16(42),18,21,24(29),25,27,30,32,34(41),35(39),36-icosaene is sourced from PubChem (CID 170526033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).