6-tert-butyl-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene

C46H37BN2O — CID 163652749

About 6-tert-butyl-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene

6-tert-butyl-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene (PubChem CID 163652749) has the molecular formula C46H37BN2O and a molecular weight of 644.63 g/mol. Its IUPAC name is 6-tert-butyl-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene.

Molecular Properties

• Compound Name: 6-tert-butyl-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene
• PubChem CID: 163652749
• Molecular Formula: C46H37BN2O
• Molecular Weight: 644.63 g/mol
• Exact Mass: 644.30
• IUPAC Name: 6-tert-butyl-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene
• SMILES: Cc1cc2c3c(c1)-n1c4c(c5cccc(c51)B3c1ccc(C(C)(C)C)cc1N2c1cccc2c1oc1ccccc12)-c1ccccc1C4(C)C
• InChI: InChI=1S/C46H37BN2O/c1-26-23-37-41-38(24-26)49-42-31(40-30-14-7-9-17-32(30)46(5,6)44(40)49)16-11-18-34(42)47(41)33-22-21-27(45(2,3)4)25-36(33)48(37)35-19-12-15-29-28-13-8-10-20-39(28)50-43(29)35/h7-25H,1-6H3
• InChIKey: INPXVMVTDKUXFH-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.63
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene?

The IUPAC name of 6-tert-butyl-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene (CID 163652749) is 6-tert-butyl-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene.

What is the SMILES notation for 6-tert-butyl-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene?

The canonical SMILES for 6-tert-butyl-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene is Cc1cc2c3c(c1)-n1c4c(c5cccc(c51)B3c1ccc(C(C)(C)C)cc1N2c1cccc2c1oc1ccccc12)-c1ccccc1C4(C)C.

What is the InChIKey of 6-tert-butyl-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene?

The InChIKey is INPXVMVTDKUXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37BN2O/c1-26-23-37-41-38(24-26)49-42-31(40-30-14-7-9-17-32(30)46(5,6)44(40)49)16-11-18-34(42)47(41)33-22-21-27(45(2,3)4)25-36(33)48(37)35-19-12-15-29-28-13-8-10-20-39(28)50-43(29)35/h7-25H,1-6H3.

What are the key properties of 6-tert-butyl-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene?

6-tert-butyl-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene has a molecular weight of 644.63 g/mol, XLogP of 10.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-9-dibenzofuran-4-yl-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene is sourced from PubChem (CID 163652749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).