29-tert-butyl-12-(7-tert-butyldibenzofuran-2-yl)-22-(2,4,6-trimethylphenyl)-26-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.027,32]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),27(32),28,30,34-hexadecaene

C61H51BN2O2 — CID 153424546

About 29-tert-butyl-12-(7-tert-butyldibenzofuran-2-yl)-22-(2,4,6-trimethylphenyl)-26-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.027,32]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),27(32),28,30,34-hexadecaene

29-tert-butyl-12-(7-tert-butyldibenzofuran-2-yl)-22-(2,4,6-trimethylphenyl)-26-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.027,32]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),27(32),28,30,34-hexadecaene (PubChem CID 153424546) has the molecular formula C61H51BN2O2 and a molecular weight of 854.90 g/mol. Its IUPAC name is 29-tert-butyl-12-(7-tert-butyldibenzofuran-2-yl)-22-(2,4,6-trimethylphenyl)-26-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.027,32]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),27(32),28,30,34-hexadecaene.

Molecular Properties

• Compound Name: 29-tert-butyl-12-(7-tert-butyldibenzofuran-2-yl)-22-(2,4,6-trimethylphenyl)-26-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.027,32]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),27(32),28,30,34-hexadecaene
• PubChem CID: 153424546
• Molecular Formula: C61H51BN2O2
• Molecular Weight: 854.90 g/mol
• Exact Mass: 854.40
• IUPAC Name: 29-tert-butyl-12-(7-tert-butyldibenzofuran-2-yl)-22-(2,4,6-trimethylphenyl)-26-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.027,32]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),27(32),28,30,34-hexadecaene
• SMILES: Cc1cc(C)c(B2c3cc4oc5cc(C(C)(C)C)ccc5c4cc3N3c4cc5ccccc5cc4N(c4ccc5oc6cc(C(C)(C)C)ccc6c5c4)c4cc5ccccc5c2c43)c(C)c1
• InChI: InChI=1S/C61H51BN2O2/c1-34-24-35(2)57(36(3)25-34)62-48-33-56-47(45-22-19-41(61(7,8)9)30-55(45)66-56)32-49(48)64-51-27-38-15-11-10-14-37(38)26-50(51)63(52-28-39-16-12-13-17-43(39)58(62)59(52)64)42-20-23-53-46(31-42)44-21-18-40(60(4,5)6)29-54(44)65-53/h10-33H,1-9H3
• InChIKey: NPJJDGQXAJTRIY-UHFFFAOYSA-N
• XLogP: 15.39
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.90
LogP ≤ 5	15.39
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 29-tert-butyl-12-(7-tert-butyldibenzofuran-2-yl)-22-(2,4,6-trimethylphenyl)-26-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.027,32]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),27(32),28,30,34-hexadecaene?

The IUPAC name of 29-tert-butyl-12-(7-tert-butyldibenzofuran-2-yl)-22-(2,4,6-trimethylphenyl)-26-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.027,32]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),27(32),28,30,34-hexadecaene (CID 153424546) is 29-tert-butyl-12-(7-tert-butyldibenzofuran-2-yl)-22-(2,4,6-trimethylphenyl)-26-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.027,32]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),27(32),28,30,34-hexadecaene.

What is the SMILES notation for 29-tert-butyl-12-(7-tert-butyldibenzofuran-2-yl)-22-(2,4,6-trimethylphenyl)-26-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.027,32]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),27(32),28,30,34-hexadecaene?

The canonical SMILES for 29-tert-butyl-12-(7-tert-butyldibenzofuran-2-yl)-22-(2,4,6-trimethylphenyl)-26-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.027,32]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),27(32),28,30,34-hexadecaene is Cc1cc(C)c(B2c3cc4oc5cc(C(C)(C)C)ccc5c4cc3N3c4cc5ccccc5cc4N(c4ccc5oc6cc(C(C)(C)C)ccc6c5c4)c4cc5ccccc5c2c43)c(C)c1.

What is the InChIKey of 29-tert-butyl-12-(7-tert-butyldibenzofuran-2-yl)-22-(2,4,6-trimethylphenyl)-26-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.027,32]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),27(32),28,30,34-hexadecaene?

The InChIKey is NPJJDGQXAJTRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H51BN2O2/c1-34-24-35(2)57(36(3)25-34)62-48-33-56-47(45-22-19-41(61(7,8)9)30-55(45)66-56)32-49(48)64-51-27-38-15-11-10-14-37(38)26-50(51)63(52-28-39-16-12-13-17-43(39)58(62)59(52)64)42-20-23-53-46(31-42)44-21-18-40(60(4,5)6)29-54(44)65-53/h10-33H,1-9H3.

What are the key properties of 29-tert-butyl-12-(7-tert-butyldibenzofuran-2-yl)-22-(2,4,6-trimethylphenyl)-26-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.027,32]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),27(32),28,30,34-hexadecaene?

29-tert-butyl-12-(7-tert-butyldibenzofuran-2-yl)-22-(2,4,6-trimethylphenyl)-26-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.027,32]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),27(32),28,30,34-hexadecaene has a molecular weight of 854.90 g/mol, XLogP of 15.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 29-tert-butyl-12-(7-tert-butyldibenzofuran-2-yl)-22-(2,4,6-trimethylphenyl)-26-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.027,32]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),27(32),28,30,34-hexadecaene is sourced from PubChem (CID 153424546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).