17-tert-butyl-13-(3,5-ditert-butylphenyl)-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14(19),15,17,22,24,26,28(34),29,31-pentadecaene

C49H47BN2 — CID 176624475

About 17-tert-butyl-13-(3,5-ditert-butylphenyl)-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14(19),15,17,22,24,26,28(34),29,31-pentadecaene

17-tert-butyl-13-(3,5-ditert-butylphenyl)-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14(19),15,17,22,24,26,28(34),29,31-pentadecaene (PubChem CID 176624475) has the molecular formula C49H47BN2 and a molecular weight of 674.74 g/mol. Its IUPAC name is 17-tert-butyl-13-(3,5-ditert-butylphenyl)-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14(19),15,17,22,24,26,28(34),29,31-pentadecaene.

Molecular Properties

• Compound Name: 17-tert-butyl-13-(3,5-ditert-butylphenyl)-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14(19),15,17,22,24,26,28(34),29,31-pentadecaene
• PubChem CID: 176624475
• Molecular Formula: C49H47BN2
• Molecular Weight: 674.74 g/mol
• Exact Mass: 674.38
• IUPAC Name: 17-tert-butyl-13-(3,5-ditert-butylphenyl)-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14(19),15,17,22,24,26,28(34),29,31-pentadecaene
• SMILES: CC(C)(C)c1cc(N2c3ccc(C(C)(C)C)cc3B3c4c2cc2c(c4-c4cccc5c6ccccc6n3c45)Cc3ccccc3-2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C49H47BN2/c1-47(2,3)30-21-22-42-40(27-30)50-45-43(51(42)33-25-31(48(4,5)6)24-32(26-33)49(7,8)9)28-38-34-16-11-10-15-29(34)23-39(38)44(45)37-19-14-18-36-35-17-12-13-20-41(35)52(50)46(36)37/h10-22,24-28H,23H2,1-9H3
• InChIKey: BQWXAGIWERCNKE-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.74
LogP ≤ 5	11.68
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 17-tert-butyl-13-(3,5-ditert-butylphenyl)-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14(19),15,17,22,24,26,28(34),29,31-pentadecaene?

The IUPAC name of 17-tert-butyl-13-(3,5-ditert-butylphenyl)-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14(19),15,17,22,24,26,28(34),29,31-pentadecaene (CID 176624475) is 17-tert-butyl-13-(3,5-ditert-butylphenyl)-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14(19),15,17,22,24,26,28(34),29,31-pentadecaene.

What is the SMILES notation for 17-tert-butyl-13-(3,5-ditert-butylphenyl)-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14(19),15,17,22,24,26,28(34),29,31-pentadecaene?

The canonical SMILES for 17-tert-butyl-13-(3,5-ditert-butylphenyl)-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14(19),15,17,22,24,26,28(34),29,31-pentadecaene is CC(C)(C)c1cc(N2c3ccc(C(C)(C)C)cc3B3c4c2cc2c(c4-c4cccc5c6ccccc6n3c45)Cc3ccccc3-2)cc(C(C)(C)C)c1.

What is the InChIKey of 17-tert-butyl-13-(3,5-ditert-butylphenyl)-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14(19),15,17,22,24,26,28(34),29,31-pentadecaene?

The InChIKey is BQWXAGIWERCNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47BN2/c1-47(2,3)30-21-22-42-40(27-30)50-45-43(51(42)33-25-31(48(4,5)6)24-32(26-33)49(7,8)9)28-38-34-16-11-10-15-29(34)23-39(38)44(45)37-19-14-18-36-35-17-12-13-20-41(35)52(50)46(36)37/h10-22,24-28H,23H2,1-9H3.

What are the key properties of 17-tert-butyl-13-(3,5-ditert-butylphenyl)-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14(19),15,17,22,24,26,28(34),29,31-pentadecaene?

17-tert-butyl-13-(3,5-ditert-butylphenyl)-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14(19),15,17,22,24,26,28(34),29,31-pentadecaene has a molecular weight of 674.74 g/mol, XLogP of 11.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-13-(3,5-ditert-butylphenyl)-13,21-diaza-20-boranonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1,4,6,8,10,12(33),14(19),15,17,22,24,26,28(34),29,31-pentadecaene is sourced from PubChem (CID 176624475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).