24-[1-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-6,11,17-tritert-butyl-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

C60H54BN3O — CID 174064971

About 24-[1-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-6,11,17-tritert-butyl-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

24-[1-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-6,11,17-tritert-butyl-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 174064971) has the molecular formula C60H54BN3O and a molecular weight of 843.92 g/mol. Its IUPAC name is 24-[1-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-6,11,17-tritert-butyl-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: 24-[1-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-6,11,17-tritert-butyl-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: 174064971
• Molecular Formula: C60H54BN3O
• Molecular Weight: 843.92 g/mol
• Exact Mass: 843.44
• IUPAC Name: 24-[1-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-6,11,17-tritert-butyl-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)B1c3c(cc(-n4c5ccccc5c5cccc(N6c7ccccc7C7C=CC=CC76)c54)cc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc1c43)O2
• InChI: InChI=1S/C60H54BN3O/c1-58(2,3)35-25-27-50-43(29-35)44-30-37(60(7,8)9)32-46-56(44)64(50)52-33-38(34-54-55(52)61(46)45-31-36(59(4,5)6)26-28-53(45)65-54)62-47-21-13-12-19-41(47)42-20-16-24-51(57(42)62)63-48-22-14-10-17-39(48)40-18-11-15-23-49(40)63/h10-34,39,48H,1-9H3
• InChIKey: VAELGNJCRHDYNC-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 22.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.92
LogP ≤ 5	13.44
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 24-[1-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-6,11,17-tritert-butyl-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 24-[1-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-6,11,17-tritert-butyl-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 174064971) is 24-[1-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-6,11,17-tritert-butyl-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 24-[1-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-6,11,17-tritert-butyl-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 24-[1-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-6,11,17-tritert-butyl-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)B1c3c(cc(-n4c5ccccc5c5cccc(N6c7ccccc7C7C=CC=CC76)c54)cc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc1c43)O2.

What is the InChIKey of 24-[1-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-6,11,17-tritert-butyl-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 VAELGNJCRHDYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H54BN3O/c1-58(2,3)35-25-27-50-43(29-35)44-30-37(60(7,8)9)32-46-56(44)64(50)52-33-38(34-54-55(52)61(46)45-31-36(59(4,5)6)26-28-53(45)65-54)62-47-21-13-12-19-41(47)42-20-16-24-51(57(42)62)63-48-22-14-10-17-39(48)40-18-11-15-23-49(40)63/h10-34,39,48H,1-9H3.

What are the key properties of 24-[1-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-6,11,17-tritert-butyl-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?

24-[1-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-6,11,17-tritert-butyl-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 843.92 g/mol, XLogP of 13.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[1-(4a,9a-dihydrocarbazol-9-yl)carbazol-9-yl]-6,11,17-tritert-butyl-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 174064971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).