16-tert-butyl-7,12-dimethyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene

C49H45BN2 — CID 174123393

About 16-tert-butyl-7,12-dimethyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene

16-tert-butyl-7,12-dimethyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene (PubChem CID 174123393) has the molecular formula C49H45BN2 and a molecular weight of 672.73 g/mol. Its IUPAC name is 16-tert-butyl-7,12-dimethyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene.

Molecular Properties

• Compound Name: 16-tert-butyl-7,12-dimethyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene
• PubChem CID: 174123393
• Molecular Formula: C49H45BN2
• Molecular Weight: 672.73 g/mol
• Exact Mass: 672.37
• IUPAC Name: 16-tert-butyl-7,12-dimethyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3N1c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-2c31
• InChI: InChI=1S/C49H45BN2/c1-46(2,3)34-30-36-35-22-16-25-39-44(35)52(41-27-13-12-23-37(41)49(39,32-18-8-6-9-19-32)33-20-10-7-11-21-33)50-40-26-17-24-38-45(40)51(42(31-34)43(36)50)48(5)29-15-14-28-47(38,48)4/h6-13,16-27,30-31H,14-15,28-29H2,1-5H3
• InChIKey: GLQHNFCYGJLZCI-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.73
LogP ≤ 5	10.66
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 16-tert-butyl-7,12-dimethyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene?

The IUPAC name of 16-tert-butyl-7,12-dimethyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene (CID 174123393) is 16-tert-butyl-7,12-dimethyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene.

What is the SMILES notation for 16-tert-butyl-7,12-dimethyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene?

The canonical SMILES for 16-tert-butyl-7,12-dimethyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene is CC(C)(C)c1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3N1c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-2c31.

What is the InChIKey of 16-tert-butyl-7,12-dimethyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene?

The InChIKey is GLQHNFCYGJLZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45BN2/c1-46(2,3)34-30-36-35-22-16-25-39-44(35)52(41-27-13-12-23-37(41)49(39,32-18-8-6-9-19-32)33-20-10-7-11-21-33)50-40-26-17-24-38-45(40)51(42(31-34)43(36)50)48(5)29-15-14-28-47(38,48)4/h6-13,16-27,30-31H,14-15,28-29H2,1-5H3.

What are the key properties of 16-tert-butyl-7,12-dimethyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene?

16-tert-butyl-7,12-dimethyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene has a molecular weight of 672.73 g/mol, XLogP of 10.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16-tert-butyl-7,12-dimethyl-24,24-diphenyl-13,31-diaza-1-boranonacyclo[16.13.1.12,6.119,23.07,12.014,32.025,30.013,34.031,33]tetratriaconta-2(34),3,5,14,16,18(32),19(33),20,22,25,27,29-dodecaene is sourced from PubChem (CID 174123393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).