6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene

C148H142B2N8O2S2 — CID 164969186

About 6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene

6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene (PubChem CID 164969186) has the molecular formula C148H142B2N8O2S2 and a molecular weight of 2150.58 g/mol. Its IUPAC name is 6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene.

Molecular Properties

• Compound Name: 6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene
• PubChem CID: 164969186
• Molecular Formula: C148H142B2N8O2S2
• Molecular Weight: 2150.58 g/mol
• Exact Mass: 2149.09
• IUPAC Name: 6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene
• SMILES: CC(C)(C)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1ccc2c(c1)N(c1cccc3c1oc1ccccc13)c1cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc3c1B2c1cccc2c4c5ccccc5sc4n-3c12.CC(C)(C)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1ccc2c(c1)N(c1cccc3oc4ccccc4c13)c1cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc3c1B2c1cccc2c4c5ccccc5sc4n-3c12
• InChI: InChI=1S/2C74H71BN4OS/c1-69(2,3)44-29-33-56-52(39-44)71(7)35-15-17-37-73(71,9)78(56)46-31-32-54-59(41-46)76(58-26-20-23-49-48-21-11-13-27-62(48)80-67(49)58)60-42-47(79-57-34-30-45(70(4,5)6)40-53(57)72(8)36-16-18-38-74(72,79)10)43-61-65(60)75(54)55-25-19-24-51-64-50-22-12-14-28-63(50)81-68(64)77(61)66(51)55;1-69(2,3)44-29-33-55-51(39-44)71(7)35-15-17-37-73(71,9)78(55)46-31-32-53-58(41-46)76(57-25-20-27-62-65(57)48-21-11-13-26-61(48)80-62)59-42-47(79-56-34-30-45(70(4,5)6)40-52(56)72(8)36-16-18-38-74(72,79)10)43-60-66(59)75(53)54-24-19-23-50-64-49-22-12-14-28-63(49)81-68(64)77(60)67(50)54/h2*11-14,19-34,39-43H,15-18,35-38H2,1-10H3
• InChIKey: CWTVGZLDYJKDNL-UHFFFAOYSA-N
• XLogP: 37.18
• TPSA: 55.58 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2150.58
LogP ≤ 5	37.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene?

The IUPAC name of 6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene (CID 164969186) is 6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene.

What is the SMILES notation for 6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene?

The canonical SMILES for 6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene is CC(C)(C)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1ccc2c(c1)N(c1cccc3c1oc1ccccc13)c1cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc3c1B2c1cccc2c4c5ccccc5sc4n-3c12.CC(C)(C)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1ccc2c(c1)N(c1cccc3oc4ccccc4c13)c1cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc3c1B2c1cccc2c4c5ccccc5sc4n-3c12.

What is the InChIKey of 6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene?

The InChIKey is CWTVGZLDYJKDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C74H71BN4OS/c1-69(2,3)44-29-33-56-52(39-44)71(7)35-15-17-37-73(71,9)78(56)46-31-32-54-59(41-46)76(58-26-20-23-49-48-21-11-13-27-62(48)80-67(49)58)60-42-47(79-57-34-30-45(70(4,5)6)40-53(57)72(8)36-16-18-38-74(72,79)10)43-61-65(60)75(54)55-25-19-24-51-64-50-22-12-14-28-63(50)81-68(64)77(61)66(51)55;1-69(2,3)44-29-33-55-51(39-44)71(7)35-15-17-37-73(71,9)78(55)46-31-32-53-58(41-46)76(57-25-20-27-62-65(57)48-21-11-13-26-61(48)80-62)59-42-47(79-56-34-30-45(70(4,5)6)40-52(56)72(8)36-16-18-38-74(72,79)10)43-60-66(59)75(53)54-24-19-23-50-64-49-22-12-14-28-63(49)81-68(64)77(60)67(50)54/h2*11-14,19-34,39-43H,15-18,35-38H2,1-10H3.

What are the key properties of 6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene?

6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene has a molecular weight of 2150.58 g/mol, XLogP of 37.18, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6,12-bis(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene is sourced from PubChem (CID 164969186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).