6,12-ditert-butyl-9-(4-tert-butyl-2-phenylphenyl)-17-oxa-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

C50H47BN2O — CID 164769961

About 6,12-ditert-butyl-9-(4-tert-butyl-2-phenylphenyl)-17-oxa-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

6,12-ditert-butyl-9-(4-tert-butyl-2-phenylphenyl)-17-oxa-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 164769961) has the molecular formula C50H47BN2O and a molecular weight of 702.75 g/mol. Its IUPAC name is 6,12-ditert-butyl-9-(4-tert-butyl-2-phenylphenyl)-17-oxa-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: 6,12-ditert-butyl-9-(4-tert-butyl-2-phenylphenyl)-17-oxa-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: 164769961
• Molecular Formula: C50H47BN2O
• Molecular Weight: 702.75 g/mol
• Exact Mass: 702.38
• IUPAC Name: 6,12-ditert-butyl-9-(4-tert-butyl-2-phenylphenyl)-17-oxa-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: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4c2cc(C(C)(C)C)cc4-n2c4oc5ccccc5c4c4cccc3c42)c(-c2ccccc2)c1
• InChI: InChI=1S/C50H47BN2O/c1-48(2,3)31-23-25-39(36(26-31)30-16-11-10-12-17-30)52-40-27-32(49(4,5)6)22-24-37(40)51-38-20-15-19-35-44-34-18-13-14-21-43(34)54-47(44)53(46(35)38)42-29-33(50(7,8)9)28-41(52)45(42)51/h10-29H,1-9H3
• InChIKey: BWEHWAMSNJAEQT-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.75
LogP ≤ 5	11.70
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 6,12-ditert-butyl-9-(4-tert-butyl-2-phenylphenyl)-17-oxa-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 6,12-ditert-butyl-9-(4-tert-butyl-2-phenylphenyl)-17-oxa-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 164769961) is 6,12-ditert-butyl-9-(4-tert-butyl-2-phenylphenyl)-17-oxa-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 6,12-ditert-butyl-9-(4-tert-butyl-2-phenylphenyl)-17-oxa-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 6,12-ditert-butyl-9-(4-tert-butyl-2-phenylphenyl)-17-oxa-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 CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4c2cc(C(C)(C)C)cc4-n2c4oc5ccccc5c4c4cccc3c42)c(-c2ccccc2)c1.

What is the InChIKey of 6,12-ditert-butyl-9-(4-tert-butyl-2-phenylphenyl)-17-oxa-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 BWEHWAMSNJAEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47BN2O/c1-48(2,3)31-23-25-39(36(26-31)30-16-11-10-12-17-30)52-40-27-32(49(4,5)6)22-24-37(40)51-38-20-15-19-35-44-34-18-13-14-21-43(34)54-47(44)53(46(35)38)42-29-33(50(7,8)9)28-41(52)45(42)51/h10-29H,1-9H3.

What are the key properties of 6,12-ditert-butyl-9-(4-tert-butyl-2-phenylphenyl)-17-oxa-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?

6,12-ditert-butyl-9-(4-tert-butyl-2-phenylphenyl)-17-oxa-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 702.75 g/mol, XLogP of 11.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,12-ditert-butyl-9-(4-tert-butyl-2-phenylphenyl)-17-oxa-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 164769961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).