15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene

C70H83BN2S — CID 164931310

About 15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene

15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene (PubChem CID 164931310) has the molecular formula C70H83BN2S and a molecular weight of 995.33 g/mol. Its IUPAC name is 15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene.

Molecular Properties

• Compound Name: 15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene
• PubChem CID: 164931310
• Molecular Formula: C70H83BN2S
• Molecular Weight: 995.33 g/mol
• Exact Mass: 994.64
• IUPAC Name: 15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3cc5c(cc3N4c3cc4c(cc3-c3ccccc3)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)c3c2sc2cc4c(cc32)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C70H83BN2S/c1-63(2,3)43-24-26-45(27-25-43)72-57-34-44(64(4,5)6)35-58-61(57)71(60-47-37-49-53(41-59(47)74-62(60)72)70(17,18)33-29-66(49,9)10)54-38-50-52(69(15,16)32-30-67(50,11)12)40-56(54)73(58)55-39-51-48(65(7,8)28-31-68(51,13)14)36-46(55)42-22-20-19-21-23-42/h19-27,34-41H,28-33H2,1-18H3
• InChIKey: FADAZTQUGJLVPR-UHFFFAOYSA-N
• XLogP: 18.29
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.33
LogP ≤ 5	18.29
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 15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

The IUPAC name of 15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene (CID 164931310) is 15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene.

What is the SMILES notation for 15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

The canonical SMILES for 15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3cc5c(cc3N4c3cc4c(cc3-c3ccccc3)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)c3c2sc2cc4c(cc32)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

The InChIKey is FADAZTQUGJLVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H83BN2S/c1-63(2,3)43-24-26-45(27-25-43)72-57-34-44(64(4,5)6)35-58-61(57)71(60-47-37-49-53(41-59(47)74-62(60)72)70(17,18)33-29-66(49,9)10)54-38-50-52(69(15,16)32-30-67(50,11)12)40-56(54)73(58)55-39-51-48(65(7,8)28-31-68(51,13)14)36-46(55)42-22-20-19-21-23-42/h19-27,34-41H,28-33H2,1-18H3.

What are the key properties of 15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene has a molecular weight of 995.33 g/mol, XLogP of 18.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-18-(4-tert-butylphenyl)-5,5,8,8,24,24,27,27-octamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene is sourced from PubChem (CID 164931310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).