3,8,29-tritert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene

C54H50B2N2 — CID 165377670

About 3,8,29-tritert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene

3,8,29-tritert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene (PubChem CID 165377670) has the molecular formula C54H50B2N2 and a molecular weight of 748.63 g/mol. Its IUPAC name is 3,8,29-tritert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene.

Molecular Properties

• Compound Name: 3,8,29-tritert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene
• PubChem CID: 165377670
• Molecular Formula: C54H50B2N2
• Molecular Weight: 748.63 g/mol
• Exact Mass: 748.42
• IUPAC Name: 3,8,29-tritert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)-c1cccc3c1B2c1c(cc2c(c1C(C)(C)C)N(c1ccccc1)c1cc(C(C)(C)C)cc4c1B2c1ccccc1-4)N3c1ccccc1
• InChI: InChI=1S/C54H50B2N2/c1-52(2,3)33-27-28-42-39(29-33)38-24-18-26-44-48(38)56(42)50-46(57(44)35-19-12-10-13-20-35)32-43-51(47(50)54(7,8)9)58(36-21-14-11-15-22-36)45-31-34(53(4,5)6)30-40-37-23-16-17-25-41(37)55(43)49(40)45/h10-32H,1-9H3
• InChIKey: IGLUQSCXZXZZSM-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.63
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,8,29-tritert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene?

The IUPAC name of 3,8,29-tritert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene (CID 165377670) is 3,8,29-tritert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene.

What is the SMILES notation for 3,8,29-tritert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene?

The canonical SMILES for 3,8,29-tritert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene is CC(C)(C)c1ccc2c(c1)-c1cccc3c1B2c1c(cc2c(c1C(C)(C)C)N(c1ccccc1)c1cc(C(C)(C)C)cc4c1B2c1ccccc1-4)N3c1ccccc1.

What is the InChIKey of 3,8,29-tritert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene?

The InChIKey is IGLUQSCXZXZZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50B2N2/c1-52(2,3)33-27-28-42-39(29-33)38-24-18-26-44-48(38)56(42)50-46(57(44)35-19-12-10-13-20-35)32-43-51(47(50)54(7,8)9)58(36-21-14-11-15-22-36)45-31-34(53(4,5)6)30-40-37-23-16-17-25-41(37)55(43)49(40)45/h10-32H,1-9H3.

What are the key properties of 3,8,29-tritert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene?

3,8,29-tritert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene has a molecular weight of 748.63 g/mol, XLogP of 10.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8,29-tritert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene is sourced from PubChem (CID 165377670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).