12-[4-tert-butyl-2-(9,10-dihydrophenanthren-1-yl)phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

C75H83BN2S — CID 167372358

About 12-[4-tert-butyl-2-(9,10-dihydrophenanthren-1-yl)phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

12-[4-tert-butyl-2-(9,10-dihydrophenanthren-1-yl)phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (PubChem CID 167372358) has the molecular formula C75H83BN2S and a molecular weight of 1055.38 g/mol. Its IUPAC name is 12-[4-tert-butyl-2-(9,10-dihydrophenanthren-1-yl)phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 12-[4-tert-butyl-2-(9,10-dihydrophenanthren-1-yl)phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• PubChem CID: 167372358
• Molecular Formula: C75H83BN2S
• Molecular Weight: 1055.38 g/mol
• Exact Mass: 1054.64
• IUPAC Name: 12-[4-tert-butyl-2-(9,10-dihydrophenanthren-1-yl)phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1-c1cccc2c1CCc1ccccc1-2)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C75H83BN2S/c1-44-36-63-66-64(37-44)78(61-29-25-46(69(2,3)4)38-52(61)50-23-19-22-49-48-21-18-17-20-45(48)24-27-51(49)50)62-42-58-57(73(11,12)33-34-74(58,13)14)41-60(62)76(66)68-67(53-40-56-59(43-65(53)79-68)75(15,16)35-32-72(56,9)10)77(63)47-26-28-54-55(39-47)71(7,8)31-30-70(54,5)6/h17-23,25-26,28-29,36-43H,24,27,30-35H2,1-16H3
• InChIKey: DTYRTNMQLQOJAY-UHFFFAOYSA-N
• XLogP: 19.07
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.38
LogP ≤ 5	19.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[4-tert-butyl-2-(9,10-dihydrophenanthren-1-yl)phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The IUPAC name of 12-[4-tert-butyl-2-(9,10-dihydrophenanthren-1-yl)phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (CID 167372358) is 12-[4-tert-butyl-2-(9,10-dihydrophenanthren-1-yl)phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

What is the SMILES notation for 12-[4-tert-butyl-2-(9,10-dihydrophenanthren-1-yl)phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The canonical SMILES for 12-[4-tert-butyl-2-(9,10-dihydrophenanthren-1-yl)phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1-c1cccc2c1CCc1ccccc1-2)C(C)(C)CCC3(C)C.

What is the InChIKey of 12-[4-tert-butyl-2-(9,10-dihydrophenanthren-1-yl)phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The InChIKey is DTYRTNMQLQOJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H83BN2S/c1-44-36-63-66-64(37-44)78(61-29-25-46(69(2,3)4)38-52(61)50-23-19-22-49-48-21-18-17-20-45(48)24-27-51(49)50)62-42-58-57(73(11,12)33-34-74(58,13)14)41-60(62)76(66)68-67(53-40-56-59(43-65(53)79-68)75(15,16)35-32-72(56,9)10)77(63)47-26-28-54-55(39-47)71(7,8)31-30-70(54,5)6/h17-23,25-26,28-29,36-43H,24,27,30-35H2,1-16H3.

What are the key properties of 12-[4-tert-butyl-2-(9,10-dihydrophenanthren-1-yl)phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

12-[4-tert-butyl-2-(9,10-dihydrophenanthren-1-yl)phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene has a molecular weight of 1055.38 g/mol, XLogP of 19.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-tert-butyl-2-(9,10-dihydrophenanthren-1-yl)phenyl]-5,5,8,8,15,23,23,26,26-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is sourced from PubChem (CID 167372358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).