6,11,18-triphenyl-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

C45H32BNO — CID 155637410

About 6,11,18-triphenyl-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

6,11,18-triphenyl-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (PubChem CID 155637410) has the molecular formula C45H32BNO and a molecular weight of 613.57 g/mol. Its IUPAC name is 6,11,18-triphenyl-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

Molecular Properties

• Compound Name: 6,11,18-triphenyl-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• PubChem CID: 155637410
• Molecular Formula: C45H32BNO
• Molecular Weight: 613.57 g/mol
• Exact Mass: 613.26
• IUPAC Name: 6,11,18-triphenyl-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• SMILES: CC(C)c1cc2c3c(c1)-n1c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)cc(c41)B3c1ccc(-c3ccccc3)cc1O2
• InChI: InChI=1S/C45H32BNO/c1-28(2)34-25-41-44-43(27-34)48-42-26-33(30-14-8-4-9-15-30)18-20-38(42)46(44)39-24-35(31-16-10-5-11-17-31)23-37-36-22-32(29-12-6-3-7-13-29)19-21-40(36)47(41)45(37)39/h3-28H,1-2H3
• InChIKey: LUXHBEHIAJQKJZ-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 14.16 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.57
LogP ≤ 5	9.84
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 6,11,18-triphenyl-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The IUPAC name of 6,11,18-triphenyl-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (CID 155637410) is 6,11,18-triphenyl-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

What is the SMILES notation for 6,11,18-triphenyl-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The canonical SMILES for 6,11,18-triphenyl-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is CC(C)c1cc2c3c(c1)-n1c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)cc(c41)B3c1ccc(-c3ccccc3)cc1O2.

What is the InChIKey of 6,11,18-triphenyl-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The InChIKey is LUXHBEHIAJQKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32BNO/c1-28(2)34-25-41-44-43(27-34)48-42-26-33(30-14-8-4-9-15-30)18-20-38(42)46(44)39-24-35(31-16-10-5-11-17-31)23-37-36-22-32(29-12-6-3-7-13-29)19-21-40(36)47(41)45(37)39/h3-28H,1-2H3.

What are the key properties of 6,11,18-triphenyl-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

6,11,18-triphenyl-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene has a molecular weight of 613.57 g/mol, XLogP of 9.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11,18-triphenyl-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is sourced from PubChem (CID 155637410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).