20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(3,5,5,8,8-pentamethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalen-2-yl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene

C155H172B2N8O2 — CID 165067907

About 20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(3,5,5,8,8-pentamethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalen-2-yl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene

20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(3,5,5,8,8-pentamethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalen-2-yl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene (PubChem CID 165067907) has the molecular formula C155H172B2N8O2 and a molecular weight of 2200.76 g/mol. Its IUPAC name is 20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(3,5,5,8,8-pentamethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalen-2-yl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene.

Molecular Properties

• Compound Name: 20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(3,5,5,8,8-pentamethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalen-2-yl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene
• PubChem CID: 165067907
• Molecular Formula: C155H172B2N8O2
• Molecular Weight: 2200.76 g/mol
• Exact Mass: 2199.38
• IUPAC Name: 20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(3,5,5,8,8-pentamethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalen-2-yl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(N4c5ccc(C(C)(C)C)cc5C5(C)CCCCC45C)ccc3B3c4c2cc(N2c5ccc(C(C)(C)C)cc5C5(C)CCCCC25C)cc4-n2c4c3cccc4c3oc4ccccc4c32)c(-c2ccccc2)c1.CC1CC2C(CC1N1c3cc(N4c5ccc(C(C)(C)C)cc5C5(C)CCCCC45C)ccc3B3c4c1cc(N1c5ccc(C(C)(C)C)cc5C5(C)CCCCC15C)cc4-n1c4c3cccc4c3oc4ccccc4c31)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C78H81BN4O.C77H91BN4O/c1-72(2,3)49-30-35-61(56(42-49)48-24-15-14-16-25-48)80-64-45-52(82-62-36-31-50(73(4,5)6)43-57(62)75(10)38-19-21-40-77(75,82)12)33-34-59(64)79-60-28-23-27-55-69(60)81(70-54-26-17-18-29-67(54)84-71(55)70)66-47-53(46-65(80)68(66)79)83-63-37-32-51(74(7,8)9)44-58(63)76(11)39-20-22-41-78(76,83)13;1-46-39-53-54(73(10,11)38-37-72(53,8)9)45-61(46)79-62-42-49(81-59-31-27-47(70(2,3)4)40-55(59)74(12)33-18-20-35-76(74,81)14)29-30-57(62)78-58-25-22-24-52-67(58)80(68-51-23-16-17-26-65(51)83-69(52)68)64-44-50(43-63(79)66(64)78)82-60-32-28-48(71(5,6)7)41-56(60)75(13)34-19-21-36-77(75,82)15/h14-18,23-37,42-47H,19-22,38-41H2,1-13H3;16-17,22-32,40-44,46,53-54,61H,18-21,33-39,45H2,1-15H3
• InChIKey: SGQREHOBTMMIIY-UHFFFAOYSA-N
• XLogP: 37.95
• TPSA: 55.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2200.76
LogP ≤ 5	37.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(3,5,5,8,8-pentamethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalen-2-yl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

The IUPAC name of 20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(3,5,5,8,8-pentamethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalen-2-yl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene (CID 165067907) is 20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(3,5,5,8,8-pentamethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalen-2-yl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene.

What is the SMILES notation for 20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(3,5,5,8,8-pentamethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalen-2-yl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

The canonical SMILES for 20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(3,5,5,8,8-pentamethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalen-2-yl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene is CC(C)(C)c1ccc(N2c3cc(N4c5ccc(C(C)(C)C)cc5C5(C)CCCCC45C)ccc3B3c4c2cc(N2c5ccc(C(C)(C)C)cc5C5(C)CCCCC25C)cc4-n2c4c3cccc4c3oc4ccccc4c32)c(-c2ccccc2)c1.CC1CC2C(CC1N1c3cc(N4c5ccc(C(C)(C)C)cc5C5(C)CCCCC45C)ccc3B3c4c1cc(N1c5ccc(C(C)(C)C)cc5C5(C)CCCCC15C)cc4-n1c4c3cccc4c3oc4ccccc4c31)C(C)(C)CCC2(C)C.

What is the InChIKey of 20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(3,5,5,8,8-pentamethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalen-2-yl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

The InChIKey is SGQREHOBTMMIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H81BN4O.C77H91BN4O/c1-72(2,3)49-30-35-61(56(42-49)48-24-15-14-16-25-48)80-64-45-52(82-62-36-31-50(73(4,5)6)43-57(62)75(10)38-19-21-40-77(75,82)12)33-34-59(64)79-60-28-23-27-55-69(60)81(70-54-26-17-18-29-67(54)84-71(55)70)66-47-53(46-65(80)68(66)79)83-63-37-32-51(74(7,8)9)44-58(63)76(11)39-20-22-41-78(76,83)13;1-46-39-53-54(73(10,11)38-37-72(53,8)9)45-61(46)79-62-42-49(81-59-31-27-47(70(2,3)4)40-55(59)74(12)33-18-20-35-76(74,81)14)29-30-57(62)78-58-25-22-24-52-67(58)80(68-51-23-16-17-26-65(51)83-69(52)68)64-44-50(43-63(79)66(64)78)82-60-32-28-48(71(5,6)7)41-56(60)75(13)34-19-21-36-77(75,82)15/h14-18,23-37,42-47H,19-22,38-41H2,1-13H3;16-17,22-32,40-44,46,53-54,61H,18-21,33-39,45H2,1-15H3.

What are the key properties of 20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(3,5,5,8,8-pentamethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalen-2-yl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene?

20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(3,5,5,8,8-pentamethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalen-2-yl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene has a molecular weight of 2200.76 g/mol, XLogP of 37.95, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(4-tert-butyl-2-phenylphenyl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene;20,26-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-23-(3,5,5,8,8-pentamethyl-1,2,3,4,4a,6,7,8a-octahydronaphthalen-2-yl)-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene is sourced from PubChem (CID 165067907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).