18-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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

C75H91BN2S — CID 164930877

About 18-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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

18-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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 164930877) has the molecular formula C75H91BN2S and a molecular weight of 1063.45 g/mol. Its IUPAC name is 18-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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: 18-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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: 164930877
• Molecular Formula: C75H91BN2S
• Molecular Weight: 1063.45 g/mol
• Exact Mass: 1062.70
• IUPAC Name: 18-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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(c1ccc(C(C)(C)C)cc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1cc2c(cc1-c1cccc4c1C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C75H91BN2S/c1-44-36-60-64-61(37-44)78(58-41-54-51(69(7,8)28-31-72(54,13)14)38-48(58)47-22-21-23-50-63(47)75(19,20)35-34-68(50,5)6)59-42-55-53(71(11,12)30-32-73(55,15)16)40-57(59)76(64)66-65(77(60)46-26-24-45(25-27-46)67(2,3)4)49-39-52-56(43-62(49)79-66)74(17,18)33-29-70(52,9)10/h21-27,36-43H,28-35H2,1-20H3
• InChIKey: HXZBEAVGJBLQLP-UHFFFAOYSA-N
• XLogP: 19.65
• 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	1063.45
LogP ≤ 5	19.65
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 18-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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 18-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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 164930877) is 18-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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 18-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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 18-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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(c1ccc(C(C)(C)C)cc1)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1cc2c(cc1-c1cccc4c1C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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 HXZBEAVGJBLQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H91BN2S/c1-44-36-60-64-61(37-44)78(58-41-54-51(69(7,8)28-31-72(54,13)14)38-48(58)47-22-21-23-50-63(47)75(19,20)35-34-68(50,5)6)59-42-55-53(71(11,12)30-32-73(55,15)16)40-57(59)76(64)66-65(77(60)46-26-24-45(25-27-46)67(2,3)4)49-39-52-56(43-62(49)79-66)74(17,18)33-29-70(52,9)10/h21-27,36-43H,28-35H2,1-20H3.

What are the key properties of 18-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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?

18-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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 1063.45 g/mol, XLogP of 19.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-[5,5,8,8-tetramethyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-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 164930877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).