24-tert-butyl-18-(2-tert-butylphenyl)-6,6,9,9-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene

C71H85BN2S — CID 167373312

About 24-tert-butyl-18-(2-tert-butylphenyl)-6,6,9,9-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene

24-tert-butyl-18-(2-tert-butylphenyl)-6,6,9,9-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene (PubChem CID 167373312) has the molecular formula C71H85BN2S and a molecular weight of 1009.35 g/mol. Its IUPAC name is 24-tert-butyl-18-(2-tert-butylphenyl)-6,6,9,9-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene.

Molecular Properties

• Compound Name: 24-tert-butyl-18-(2-tert-butylphenyl)-6,6,9,9-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene
• PubChem CID: 167373312
• Molecular Formula: C71H85BN2S
• Molecular Weight: 1009.35 g/mol
• Exact Mass: 1008.65
• IUPAC Name: 24-tert-butyl-18-(2-tert-butylphenyl)-6,6,9,9-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene
• SMILES: Cc1cc2c(cc1N1c3cc(C(C)(C)C)ccc3B3c4c1cc(-c1ccccc1C(C)(C)C)cc4N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1sc4cc5c(cc4c13)C(C)(C)CCC5(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C71H85BN2S/c1-42-34-50-53(70(16,17)32-30-67(50,10)11)40-56(42)74-57-37-44(64(2,3)4)24-27-55(57)72-61-47-39-52-54(71(18,19)33-31-69(52,14)15)41-60(47)75-63(61)73(45-25-26-49-51(38-45)68(12,13)29-28-66(49,8)9)58-35-43(36-59(74)62(58)72)46-22-20-21-23-48(46)65(5,6)7/h20-27,34-41H,28-33H2,1-19H3
• InChIKey: XJTRYIYMXBZCGJ-UHFFFAOYSA-N
• XLogP: 18.60
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.35
LogP ≤ 5	18.60
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 24-tert-butyl-18-(2-tert-butylphenyl)-6,6,9,9-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene?

The IUPAC name of 24-tert-butyl-18-(2-tert-butylphenyl)-6,6,9,9-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene (CID 167373312) is 24-tert-butyl-18-(2-tert-butylphenyl)-6,6,9,9-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene.

What is the SMILES notation for 24-tert-butyl-18-(2-tert-butylphenyl)-6,6,9,9-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene?

The canonical SMILES for 24-tert-butyl-18-(2-tert-butylphenyl)-6,6,9,9-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene is Cc1cc2c(cc1N1c3cc(C(C)(C)C)ccc3B3c4c1cc(-c1ccccc1C(C)(C)C)cc4N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1sc4cc5c(cc4c13)C(C)(C)CCC5(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 24-tert-butyl-18-(2-tert-butylphenyl)-6,6,9,9-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene?

The InChIKey is XJTRYIYMXBZCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H85BN2S/c1-42-34-50-53(70(16,17)32-30-67(50,10)11)40-56(42)74-57-37-44(64(2,3)4)24-27-55(57)72-61-47-39-52-54(71(18,19)33-31-69(52,14)15)41-60(47)75-63(61)73(45-25-26-49-51(38-45)68(12,13)29-28-66(49,8)9)58-35-43(36-59(74)62(58)72)46-22-20-21-23-48(46)65(5,6)7/h20-27,34-41H,28-33H2,1-19H3.

What are the key properties of 24-tert-butyl-18-(2-tert-butylphenyl)-6,6,9,9-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene?

24-tert-butyl-18-(2-tert-butylphenyl)-6,6,9,9-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene has a molecular weight of 1009.35 g/mol, XLogP of 18.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-18-(2-tert-butylphenyl)-6,6,9,9-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene is sourced from PubChem (CID 167373312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).