5,12,22-tritert-butyl-28,29,30,31-tetradeuterio-16,25-bis(2,3,4,5,6-pentadeuteriophenyl)-33-oxa-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2(7),3,5,8(36),9(17),10(15),11,13,18,20(37),21,23,26(34),27,29,31-hexadecaene

C56H50BN3O — CID 176721840

About 5,12,22-tritert-butyl-28,29,30,31-tetradeuterio-16,25-bis(2,3,4,5,6-pentadeuteriophenyl)-33-oxa-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2(7),3,5,8(36),9(17),10(15),11,13,18,20(37),21,23,26(34),27,29,31-hexadecaene

5,12,22-tritert-butyl-28,29,30,31-tetradeuterio-16,25-bis(2,3,4,5,6-pentadeuteriophenyl)-33-oxa-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2(7),3,5,8(36),9(17),10(15),11,13,18,20(37),21,23,26(34),27,29,31-hexadecaene (PubChem CID 176721840) has the molecular formula C56H50BN3O and a molecular weight of 805.93 g/mol. Its IUPAC name is 5,12,22-tritert-butyl-28,29,30,31-tetradeuterio-16,25-bis(2,3,4,5,6-pentadeuteriophenyl)-33-oxa-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2(7),3,5,8(36),9(17),10(15),11,13,18,20(37),21,23,26(34),27,29,31-hexadecaene.

Molecular Properties

• Compound Name: 5,12,22-tritert-butyl-28,29,30,31-tetradeuterio-16,25-bis(2,3,4,5,6-pentadeuteriophenyl)-33-oxa-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2(7),3,5,8(36),9(17),10(15),11,13,18,20(37),21,23,26(34),27,29,31-hexadecaene
• PubChem CID: 176721840
• Molecular Formula: C56H50BN3O
• Molecular Weight: 805.93 g/mol
• Exact Mass: 805.49
• IUPAC Name: 5,12,22-tritert-butyl-28,29,30,31-tetradeuterio-16,25-bis(2,3,4,5,6-pentadeuteriophenyl)-33-oxa-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2(7),3,5,8(36),9(17),10(15),11,13,18,20(37),21,23,26(34),27,29,31-hexadecaene
• SMILES: [2H]c1c([2H])c([2H])c(N2c3cc(C(C)(C)C)cc4c3B(c3oc5c([2H])c([2H])c([2H])c([2H])c5c32)n2c3ccc(C(C)(C)C)cc3c3c5c6cc(C(C)(C)C)ccc6n(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5cc-4c32)c([2H])c1[2H]
• InChI: InChI=1S/C56H50BN3O/c1-54(2,3)33-24-26-43-41(28-33)48-45(58(43)36-18-12-10-13-19-36)32-40-39-30-35(56(7,8)9)31-46-50(39)57(60-44-27-25-34(55(4,5)6)29-42(44)49(48)51(40)60)53-52(38-22-16-17-23-47(38)61-53)59(46)37-20-14-11-15-21-37/h10-32H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D
• InChIKey: SSWVDEFVKOUSPQ-GHHYCZGNSA-N
• XLogP: 13.95
• TPSA: 26.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.93
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,12,22-tritert-butyl-28,29,30,31-tetradeuterio-16,25-bis(2,3,4,5,6-pentadeuteriophenyl)-33-oxa-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2(7),3,5,8(36),9(17),10(15),11,13,18,20(37),21,23,26(34),27,29,31-hexadecaene?

The IUPAC name of 5,12,22-tritert-butyl-28,29,30,31-tetradeuterio-16,25-bis(2,3,4,5,6-pentadeuteriophenyl)-33-oxa-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2(7),3,5,8(36),9(17),10(15),11,13,18,20(37),21,23,26(34),27,29,31-hexadecaene (CID 176721840) is 5,12,22-tritert-butyl-28,29,30,31-tetradeuterio-16,25-bis(2,3,4,5,6-pentadeuteriophenyl)-33-oxa-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2(7),3,5,8(36),9(17),10(15),11,13,18,20(37),21,23,26(34),27,29,31-hexadecaene.

What is the SMILES notation for 5,12,22-tritert-butyl-28,29,30,31-tetradeuterio-16,25-bis(2,3,4,5,6-pentadeuteriophenyl)-33-oxa-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2(7),3,5,8(36),9(17),10(15),11,13,18,20(37),21,23,26(34),27,29,31-hexadecaene?

The canonical SMILES for 5,12,22-tritert-butyl-28,29,30,31-tetradeuterio-16,25-bis(2,3,4,5,6-pentadeuteriophenyl)-33-oxa-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2(7),3,5,8(36),9(17),10(15),11,13,18,20(37),21,23,26(34),27,29,31-hexadecaene is [2H]c1c([2H])c([2H])c(N2c3cc(C(C)(C)C)cc4c3B(c3oc5c([2H])c([2H])c([2H])c([2H])c5c32)n2c3ccc(C(C)(C)C)cc3c3c5c6cc(C(C)(C)C)ccc6n(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c5cc-4c32)c([2H])c1[2H].

What is the InChIKey of 5,12,22-tritert-butyl-28,29,30,31-tetradeuterio-16,25-bis(2,3,4,5,6-pentadeuteriophenyl)-33-oxa-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2(7),3,5,8(36),9(17),10(15),11,13,18,20(37),21,23,26(34),27,29,31-hexadecaene?

The InChIKey is SSWVDEFVKOUSPQ-GHHYCZGNSA-N. The full InChI is InChI=1S/C56H50BN3O/c1-54(2,3)33-24-26-43-41(28-33)48-45(58(43)36-18-12-10-13-19-36)32-40-39-30-35(56(7,8)9)31-46-50(39)57(60-44-27-25-34(55(4,5)6)29-42(44)49(48)51(40)60)53-52(38-22-16-17-23-47(38)61-53)59(46)37-20-14-11-15-21-37/h10-32H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D.

What are the key properties of 5,12,22-tritert-butyl-28,29,30,31-tetradeuterio-16,25-bis(2,3,4,5,6-pentadeuteriophenyl)-33-oxa-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2(7),3,5,8(36),9(17),10(15),11,13,18,20(37),21,23,26(34),27,29,31-hexadecaene?

5,12,22-tritert-butyl-28,29,30,31-tetradeuterio-16,25-bis(2,3,4,5,6-pentadeuteriophenyl)-33-oxa-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2(7),3,5,8(36),9(17),10(15),11,13,18,20(37),21,23,26(34),27,29,31-hexadecaene has a molecular weight of 805.93 g/mol, XLogP of 13.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,12,22-tritert-butyl-28,29,30,31-tetradeuterio-16,25-bis(2,3,4,5,6-pentadeuteriophenyl)-33-oxa-1,16,25-triaza-35-boradecacyclo[17.16.1.120,24.02,7.08,36.09,17.010,15.026,34.027,32.035,37]heptatriaconta-2(7),3,5,8(36),9(17),10(15),11,13,18,20(37),21,23,26(34),27,29,31-hexadecaene is sourced from PubChem (CID 176721840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).