4,12,21-tritert-butyl-18-(2-methylphenyl)-17-phenyl-8,16-diaza-15-boraoctacyclo[13.11.2.116,19.02,7.08,27.09,14.024,28.023,29]nonacosa-1(27),2(7),3,5,9(14),10,12,17,19(29),20,22,24(28),25-tridecaene

C51H49BN2 — CID 163368187

About 4,12,21-tritert-butyl-18-(2-methylphenyl)-17-phenyl-8,16-diaza-15-boraoctacyclo[13.11.2.116,19.02,7.08,27.09,14.024,28.023,29]nonacosa-1(27),2(7),3,5,9(14),10,12,17,19(29),20,22,24(28),25-tridecaene

4,12,21-tritert-butyl-18-(2-methylphenyl)-17-phenyl-8,16-diaza-15-boraoctacyclo[13.11.2.116,19.02,7.08,27.09,14.024,28.023,29]nonacosa-1(27),2(7),3,5,9(14),10,12,17,19(29),20,22,24(28),25-tridecaene (PubChem CID 163368187) has the molecular formula C51H49BN2 and a molecular weight of 700.78 g/mol. Its IUPAC name is 4,12,21-tritert-butyl-18-(2-methylphenyl)-17-phenyl-8,16-diaza-15-boraoctacyclo[13.11.2.116,19.02,7.08,27.09,14.024,28.023,29]nonacosa-1(27),2(7),3,5,9(14),10,12,17,19(29),20,22,24(28),25-tridecaene.

Molecular Properties

• Compound Name: 4,12,21-tritert-butyl-18-(2-methylphenyl)-17-phenyl-8,16-diaza-15-boraoctacyclo[13.11.2.116,19.02,7.08,27.09,14.024,28.023,29]nonacosa-1(27),2(7),3,5,9(14),10,12,17,19(29),20,22,24(28),25-tridecaene
• PubChem CID: 163368187
• Molecular Formula: C51H49BN2
• Molecular Weight: 700.78 g/mol
• Exact Mass: 700.40
• IUPAC Name: 4,12,21-tritert-butyl-18-(2-methylphenyl)-17-phenyl-8,16-diaza-15-boraoctacyclo[13.11.2.116,19.02,7.08,27.09,14.024,28.023,29]nonacosa-1(27),2(7),3,5,9(14),10,12,17,19(29),20,22,24(28),25-tridecaene
• SMILES: Cc1ccccc1-c1c(-c2ccccc2)n2c3c(cc(C(C)(C)C)cc13)-c1ccc3c4cc(C(C)(C)C)ccc4n4c3c1B2c1cc(C(C)(C)C)ccc1-4
• InChI: InChI=1S/C51H49BN2/c1-30-16-14-15-19-35(30)44-40-28-34(51(8,9)10)27-39-36-22-23-37-38-26-32(49(2,3)4)20-24-42(38)53-43-25-21-33(50(5,6)7)29-41(43)52(45(36)48(37)53)54(47(39)40)46(44)31-17-12-11-13-18-31/h11-29H,1-10H3
• InChIKey: AOQQRNAEADBHCP-UHFFFAOYSA-N
• XLogP: 12.22
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.78
LogP ≤ 5	12.22
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 4,12,21-tritert-butyl-18-(2-methylphenyl)-17-phenyl-8,16-diaza-15-boraoctacyclo[13.11.2.116,19.02,7.08,27.09,14.024,28.023,29]nonacosa-1(27),2(7),3,5,9(14),10,12,17,19(29),20,22,24(28),25-tridecaene?

The IUPAC name of 4,12,21-tritert-butyl-18-(2-methylphenyl)-17-phenyl-8,16-diaza-15-boraoctacyclo[13.11.2.116,19.02,7.08,27.09,14.024,28.023,29]nonacosa-1(27),2(7),3,5,9(14),10,12,17,19(29),20,22,24(28),25-tridecaene (CID 163368187) is 4,12,21-tritert-butyl-18-(2-methylphenyl)-17-phenyl-8,16-diaza-15-boraoctacyclo[13.11.2.116,19.02,7.08,27.09,14.024,28.023,29]nonacosa-1(27),2(7),3,5,9(14),10,12,17,19(29),20,22,24(28),25-tridecaene.

What is the SMILES notation for 4,12,21-tritert-butyl-18-(2-methylphenyl)-17-phenyl-8,16-diaza-15-boraoctacyclo[13.11.2.116,19.02,7.08,27.09,14.024,28.023,29]nonacosa-1(27),2(7),3,5,9(14),10,12,17,19(29),20,22,24(28),25-tridecaene?

The canonical SMILES for 4,12,21-tritert-butyl-18-(2-methylphenyl)-17-phenyl-8,16-diaza-15-boraoctacyclo[13.11.2.116,19.02,7.08,27.09,14.024,28.023,29]nonacosa-1(27),2(7),3,5,9(14),10,12,17,19(29),20,22,24(28),25-tridecaene is Cc1ccccc1-c1c(-c2ccccc2)n2c3c(cc(C(C)(C)C)cc13)-c1ccc3c4cc(C(C)(C)C)ccc4n4c3c1B2c1cc(C(C)(C)C)ccc1-4.

What is the InChIKey of 4,12,21-tritert-butyl-18-(2-methylphenyl)-17-phenyl-8,16-diaza-15-boraoctacyclo[13.11.2.116,19.02,7.08,27.09,14.024,28.023,29]nonacosa-1(27),2(7),3,5,9(14),10,12,17,19(29),20,22,24(28),25-tridecaene?

The InChIKey is AOQQRNAEADBHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49BN2/c1-30-16-14-15-19-35(30)44-40-28-34(51(8,9)10)27-39-36-22-23-37-38-26-32(49(2,3)4)20-24-42(38)53-43-25-21-33(50(5,6)7)29-41(43)52(45(36)48(37)53)54(47(39)40)46(44)31-17-12-11-13-18-31/h11-29H,1-10H3.

What are the key properties of 4,12,21-tritert-butyl-18-(2-methylphenyl)-17-phenyl-8,16-diaza-15-boraoctacyclo[13.11.2.116,19.02,7.08,27.09,14.024,28.023,29]nonacosa-1(27),2(7),3,5,9(14),10,12,17,19(29),20,22,24(28),25-tridecaene?

4,12,21-tritert-butyl-18-(2-methylphenyl)-17-phenyl-8,16-diaza-15-boraoctacyclo[13.11.2.116,19.02,7.08,27.09,14.024,28.023,29]nonacosa-1(27),2(7),3,5,9(14),10,12,17,19(29),20,22,24(28),25-tridecaene has a molecular weight of 700.78 g/mol, XLogP of 12.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,12,21-tritert-butyl-18-(2-methylphenyl)-17-phenyl-8,16-diaza-15-boraoctacyclo[13.11.2.116,19.02,7.08,27.09,14.024,28.023,29]nonacosa-1(27),2(7),3,5,9(14),10,12,17,19(29),20,22,24(28),25-tridecaene is sourced from PubChem (CID 163368187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).