18-tert-butyl-6,11-di(carbazol-9-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

C52H36BN3O — CID 155637419

About 18-tert-butyl-6,11-di(carbazol-9-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

18-tert-butyl-6,11-di(carbazol-9-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 155637419) has the molecular formula C52H36BN3O and a molecular weight of 729.69 g/mol. Its IUPAC name is 18-tert-butyl-6,11-di(carbazol-9-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: 18-tert-butyl-6,11-di(carbazol-9-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: 155637419
• Molecular Formula: C52H36BN3O
• Molecular Weight: 729.69 g/mol
• Exact Mass: 729.30
• IUPAC Name: 18-tert-butyl-6,11-di(carbazol-9-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)(C)c1ccc2c(c1)Oc1cccc3c1B2c1cc(-n2c4ccccc4c4ccccc42)cc2c4cc(-n5c6ccccc6c6ccccc65)ccc4n-3c12
• InChI: InChI=1S/C52H36BN3O/c1-52(2,3)31-23-25-40-49(27-31)57-48-22-12-21-47-50(48)53(40)41-30-33(55-44-19-10-6-15-36(44)37-16-7-11-20-45(37)55)29-39-38-28-32(24-26-46(38)56(47)51(39)41)54-42-17-8-4-13-34(42)35-14-5-9-18-43(35)54/h4-30H,1-3H3
• InChIKey: DYAMREITNKKVBU-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 24.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.69
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-6,11-di(carbazol-9-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 18-tert-butyl-6,11-di(carbazol-9-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 155637419) is 18-tert-butyl-6,11-di(carbazol-9-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 18-tert-butyl-6,11-di(carbazol-9-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 18-tert-butyl-6,11-di(carbazol-9-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)(C)c1ccc2c(c1)Oc1cccc3c1B2c1cc(-n2c4ccccc4c4ccccc42)cc2c4cc(-n5c6ccccc6c6ccccc65)ccc4n-3c12.

What is the InChIKey of 18-tert-butyl-6,11-di(carbazol-9-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 DYAMREITNKKVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36BN3O/c1-52(2,3)31-23-25-40-49(27-31)57-48-22-12-21-47-50(48)53(40)41-30-33(55-44-19-10-6-15-36(44)37-16-7-11-20-45(37)55)29-39-38-28-32(24-26-46(38)56(47)51(39)41)54-42-17-8-4-13-34(42)35-14-5-9-18-43(35)54/h4-30H,1-3H3.

What are the key properties of 18-tert-butyl-6,11-di(carbazol-9-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?

18-tert-butyl-6,11-di(carbazol-9-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 729.69 g/mol, XLogP of 11.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-6,11-di(carbazol-9-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 155637419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).