3-tert-butyl-5,21-bis(4-tert-butylphenyl)-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),27,29,31-pentadecaene

C54H50B2N2 — CID 165377738

About 3-tert-butyl-5,21-bis(4-tert-butylphenyl)-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),27,29,31-pentadecaene

3-tert-butyl-5,21-bis(4-tert-butylphenyl)-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),27,29,31-pentadecaene (PubChem CID 165377738) has the molecular formula C54H50B2N2 and a molecular weight of 748.63 g/mol. Its IUPAC name is 3-tert-butyl-5,21-bis(4-tert-butylphenyl)-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),27,29,31-pentadecaene.

Molecular Properties

• Compound Name: 3-tert-butyl-5,21-bis(4-tert-butylphenyl)-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),27,29,31-pentadecaene
• PubChem CID: 165377738
• Molecular Formula: C54H50B2N2
• Molecular Weight: 748.63 g/mol
• Exact Mass: 748.42
• IUPAC Name: 3-tert-butyl-5,21-bis(4-tert-butylphenyl)-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),27,29,31-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cccc4c3B(c3ccccc3-4)c3c2cc2c(c3C(C)(C)C)N(c3ccc(C(C)(C)C)cc3)c3cccc4c3B2c2ccccc2-4)cc1
• InChI: InChI=1S/C54H50B2N2/c1-52(2,3)33-24-28-35(29-25-33)57-44-22-14-19-40-38-17-11-13-21-42(38)56(49(40)44)50-46(57)32-43-51(47(50)54(7,8)9)58(36-30-26-34(27-31-36)53(4,5)6)45-23-15-18-39-37-16-10-12-20-41(37)55(43)48(39)45/h10-32H,1-9H3
• InChIKey: KBOLIXJRFDXHPC-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-tert-butyl-5,21-bis(4-tert-butylphenyl)-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),27,29,31-pentadecaene?

The IUPAC name of 3-tert-butyl-5,21-bis(4-tert-butylphenyl)-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),27,29,31-pentadecaene (CID 165377738) is 3-tert-butyl-5,21-bis(4-tert-butylphenyl)-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),27,29,31-pentadecaene.

What is the SMILES notation for 3-tert-butyl-5,21-bis(4-tert-butylphenyl)-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),27,29,31-pentadecaene?

The canonical SMILES for 3-tert-butyl-5,21-bis(4-tert-butylphenyl)-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),27,29,31-pentadecaene is CC(C)(C)c1ccc(N2c3cccc4c3B(c3ccccc3-4)c3c2cc2c(c3C(C)(C)C)N(c3ccc(C(C)(C)C)cc3)c3cccc4c3B2c2ccccc2-4)cc1.

What is the InChIKey of 3-tert-butyl-5,21-bis(4-tert-butylphenyl)-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),27,29,31-pentadecaene?

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

What are the key properties of 3-tert-butyl-5,21-bis(4-tert-butylphenyl)-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),27,29,31-pentadecaene?

3-tert-butyl-5,21-bis(4-tert-butylphenyl)-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),27,29,31-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-tert-butyl-5,21-bis(4-tert-butylphenyl)-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),27,29,31-pentadecaene is sourced from PubChem (CID 165377738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).