24-tert-butyl-6,6,9,9,18-pentamethyl-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

C62H75BN2S — CID 169284061

About 24-tert-butyl-6,6,9,9,18-pentamethyl-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-6,6,9,9,18-pentamethyl-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 169284061) has the molecular formula C62H75BN2S and a molecular weight of 891.17 g/mol. Its IUPAC name is 24-tert-butyl-6,6,9,9,18-pentamethyl-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-6,6,9,9,18-pentamethyl-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: 169284061
• Molecular Formula: C62H75BN2S
• Molecular Weight: 891.17 g/mol
• Exact Mass: 890.57
• IUPAC Name: 24-tert-butyl-6,6,9,9,18-pentamethyl-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: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1sc4cc5c(cc4c1B3c1ccc(C(C)(C)C)cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC5(C)C
• InChI: InChI=1S/C62H75BN2S/c1-36-28-50-54-51(29-36)65(48-34-45-42(30-37(48)2)58(8,9)24-26-61(45,14)15)49-31-38(56(3,4)5)18-21-47(49)63(54)53-40-33-44-46(62(16,17)27-25-60(44,12)13)35-52(40)66-55(53)64(50)39-19-20-41-43(32-39)59(10,11)23-22-57(41,6)7/h18-21,28-35H,22-27H2,1-17H3
• InChIKey: VKAQAAJXZGDUCQ-UHFFFAOYSA-N
• XLogP: 15.95
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.17
LogP ≤ 5	15.95
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-6,6,9,9,18-pentamethyl-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-6,6,9,9,18-pentamethyl-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 169284061) is 24-tert-butyl-6,6,9,9,18-pentamethyl-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-6,6,9,9,18-pentamethyl-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-6,6,9,9,18-pentamethyl-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 Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1sc4cc5c(cc4c1B3c1ccc(C(C)(C)C)cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC5(C)C.

What is the InChIKey of 24-tert-butyl-6,6,9,9,18-pentamethyl-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 VKAQAAJXZGDUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H75BN2S/c1-36-28-50-54-51(29-36)65(48-34-45-42(30-37(48)2)58(8,9)24-26-61(45,14)15)49-31-38(56(3,4)5)18-21-47(49)63(54)53-40-33-44-46(62(16,17)27-25-60(44,12)13)35-52(40)66-55(53)64(50)39-19-20-41-43(32-39)59(10,11)23-22-57(41,6)7/h18-21,28-35H,22-27H2,1-17H3.

What are the key properties of 24-tert-butyl-6,6,9,9,18-pentamethyl-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-6,6,9,9,18-pentamethyl-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 891.17 g/mol, XLogP of 15.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-6,6,9,9,18-pentamethyl-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 169284061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).