15-carbazol-9-yl-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene

C76H84BN3O — CID 167373835

About 15-carbazol-9-yl-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene

15-carbazol-9-yl-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene (PubChem CID 167373835) has the molecular formula C76H84BN3O and a molecular weight of 1066.34 g/mol. Its IUPAC name is 15-carbazol-9-yl-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 15-carbazol-9-yl-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
• PubChem CID: 167373835
• Molecular Formula: C76H84BN3O
• Molecular Weight: 1066.34 g/mol
• Exact Mass: 1065.67
• IUPAC Name: 15-carbazol-9-yl-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
• SMILES: CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6oc7cc8c(cc7c6N(c6ccc7c(c6)C(C)(C)CCC7(C)C)c6cc(-n7c9ccccc9c9ccccc97)cc3c64)C(C)(C)CCC8(C)C)C(C)(C)CCC5(C)C)ccc21
• InChI: InChI=1S/C76H84BN3O/c1-69(2)29-31-71(5,6)53-37-45(25-27-51(53)69)78-62-43-57-56(74(11,12)34-35-75(57,13)14)42-59(62)77-66-63(78)39-47(79-60-23-19-17-21-48(60)49-22-18-20-24-61(49)79)40-64(66)80(46-26-28-52-54(38-46)72(7,8)32-30-70(52,3)4)67-50-41-55-58(44-65(50)81-68(67)77)76(15,16)36-33-73(55,9)10/h17-28,37-44H,29-36H2,1-16H3
• InChIKey: KTNDNSKHKOCKQA-UHFFFAOYSA-N
• XLogP: 19.01
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.34
LogP ≤ 5	19.01
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 15-carbazol-9-yl-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The IUPAC name of 15-carbazol-9-yl-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene (CID 167373835) is 15-carbazol-9-yl-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene.

What is the SMILES notation for 15-carbazol-9-yl-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The canonical SMILES for 15-carbazol-9-yl-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene is CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6oc7cc8c(cc7c6N(c6ccc7c(c6)C(C)(C)CCC7(C)C)c6cc(-n7c9ccccc9c9ccccc97)cc3c64)C(C)(C)CCC8(C)C)C(C)(C)CCC5(C)C)ccc21.

What is the InChIKey of 15-carbazol-9-yl-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The InChIKey is KTNDNSKHKOCKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H84BN3O/c1-69(2)29-31-71(5,6)53-37-45(25-27-51(53)69)78-62-43-57-56(74(11,12)34-35-75(57,13)14)42-59(62)77-66-63(78)39-47(79-60-23-19-17-21-48(60)49-22-18-20-24-61(49)79)40-64(66)80(46-26-28-52-54(38-46)72(7,8)32-30-70(52,3)4)67-50-41-55-58(44-65(50)81-68(67)77)76(15,16)36-33-73(55,9)10/h17-28,37-44H,29-36H2,1-16H3.

What are the key properties of 15-carbazol-9-yl-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

15-carbazol-9-yl-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene has a molecular weight of 1066.34 g/mol, XLogP of 19.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-carbazol-9-yl-5,5,8,8,23,23,26,26-octamethyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene is sourced from PubChem (CID 167373835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).