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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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

C150H154B2N8OS2 — CID 165066525

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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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 165066525) has the molecular formula C150H154B2N8OS2 and a molecular weight of 2170.69 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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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: 165066525
• Molecular Formula: C150H154B2N8OS2
• Molecular Weight: 2170.69 g/mol
• Exact Mass: 2169.19
• 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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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(c1ccc3c(c1)C(C)(C)CCC3(C)C)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/C76H83BN4S.C74H71BN4OS/c1-69(2,3)46-26-32-59-55(40-46)73(11)34-17-19-36-75(73,13)80(59)49-29-31-57-61(43-49)78(48-28-30-53-54(42-48)72(9,10)39-38-71(53,7)8)62-44-50(81-60-33-27-47(70(4,5)6)41-56(60)74(12)35-18-20-37-76(74,81)14)45-63-66(62)77(57)58-24-21-23-52-65-51-22-15-16-25-64(51)82-68(65)79(63)67(52)58;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/h15-16,21-33,40-45H,17-20,34-39H2,1-14H3;11-14,19-34,39-43H,15-18,35-38H2,1-10H3
• InChIKey: SBBPJQOMRLPGNS-UHFFFAOYSA-N
• XLogP: 37.63
• TPSA: 42.44 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2170.69
LogP ≤ 5	37.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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 165066525) 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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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(c1ccc3c(c1)C(C)(C)CCC3(C)C)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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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 SBBPJQOMRLPGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H83BN4S.C74H71BN4OS/c1-69(2,3)46-26-32-59-55(40-46)73(11)34-17-19-36-75(73,13)80(59)49-29-31-57-61(43-49)78(48-28-30-53-54(42-48)72(9,10)39-38-71(53,7)8)62-44-50(81-60-33-27-47(70(4,5)6)41-56(60)74(12)35-18-20-37-76(74,81)14)45-63-66(62)77(57)58-24-21-23-52-65-51-22-15-16-25-64(51)82-68(65)79(63)67(52)58;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/h15-16,21-33,40-45H,17-20,34-39H2,1-14H3;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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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 2170.69 g/mol, XLogP of 37.63, 6 rotatable bonds, 0 hydrogen bond donors, and 11 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-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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 165066525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).