19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-2-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene

C84H86BN3O — CID 167390686

About 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-2-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene

19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-2-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene (PubChem CID 167390686) has the molecular formula C84H86BN3O and a molecular weight of 1164.44 g/mol. Its IUPAC name is 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-2-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene.

Molecular Properties

• Compound Name: 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-2-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene
• PubChem CID: 167390686
• Molecular Formula: C84H86BN3O
• Molecular Weight: 1164.44 g/mol
• Exact Mass: 1163.69
• IUPAC Name: 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-2-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene
• SMILES: CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6cc7c(cc6N(c6ccc8oc9ccccc9c8c6)c6cc(N8c9ccc(-c%10ccccc%10)cc9C9(C)CCCCC89C)cc3c64)C(C)(C)c3ccccc3C7(C)C)C(C)(C)CCC5(C)C)ccc21
• InChI: InChI=1S/C84H86BN3O/c1-77(2)38-39-78(3,4)61-44-54(31-33-58(61)77)87-70-49-63-62(79(5,6)40-41-80(63,7)8)47-67(70)85-68-48-64-65(82(11,12)60-28-20-19-27-59(60)81(64,9)10)50-71(68)86(53-32-35-75-57(43-53)56-26-18-21-29-74(56)89-75)72-45-55(46-73(87)76(72)85)88-69-34-30-52(51-24-16-15-17-25-51)42-66(69)83(13)36-22-23-37-84(83,88)14/h15-21,24-35,42-50H,22-23,36-41H2,1-14H3
• InChIKey: BOGUIXABDRLDKB-UHFFFAOYSA-N
• XLogP: 20.74
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1164.44
LogP ≤ 5	20.74
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 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-2-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene?

The IUPAC name of 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-2-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene (CID 167390686) is 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-2-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene.

What is the SMILES notation for 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-2-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene?

The canonical SMILES for 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-2-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene is CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6cc7c(cc6N(c6ccc8oc9ccccc9c8c6)c6cc(N8c9ccc(-c%10ccccc%10)cc9C9(C)CCCCC89C)cc3c64)C(C)(C)c3ccccc3C7(C)C)C(C)(C)CCC5(C)C)ccc21.

What is the InChIKey of 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-2-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene?

The InChIKey is BOGUIXABDRLDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H86BN3O/c1-77(2)38-39-78(3,4)61-44-54(31-33-58(61)77)87-70-49-63-62(79(5,6)40-41-80(63,7)8)47-67(70)85-68-48-64-65(82(11,12)60-28-20-19-27-59(60)81(64,9)10)50-71(68)86(53-32-35-75-57(43-53)56-26-18-21-29-74(56)89-75)72-45-55(46-73(87)76(72)85)88-69-34-30-52(51-24-16-15-17-25-51)42-66(69)83(13)36-22-23-37-84(83,88)14/h15-21,24-35,42-50H,22-23,36-41H2,1-14H3.

What are the key properties of 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-2-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene?

19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-2-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene has a molecular weight of 1164.44 g/mol, XLogP of 20.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-dibenzofuran-2-yl-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17(33),18,20,23,25(30),31-dodecaene is sourced from PubChem (CID 167390686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).