11-(4-tert-butyl-2-methylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene

C54H61BN2S — CID 167383870

About 11-(4-tert-butyl-2-methylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene

11-(4-tert-butyl-2-methylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene (PubChem CID 167383870) has the molecular formula C54H61BN2S and a molecular weight of 780.98 g/mol. Its IUPAC name is 11-(4-tert-butyl-2-methylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene.

Molecular Properties

• Compound Name: 11-(4-tert-butyl-2-methylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene
• PubChem CID: 167383870
• Molecular Formula: C54H61BN2S
• Molecular Weight: 780.98 g/mol
• Exact Mass: 780.46
• IUPAC Name: 11-(4-tert-butyl-2-methylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1C)c1sc4ccccc4c1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C54H61BN2S/c1-32-26-44-48-45(27-32)57(42-21-18-34(28-33(42)2)50(3,4)5)49-47(36-16-14-15-17-46(36)58-49)55(48)41-30-39-40(54(12,13)25-24-53(39,10)11)31-43(41)56(44)35-19-20-37-38(29-35)52(8,9)23-22-51(37,6)7/h14-21,26-31H,22-25H2,1-13H3
• InChIKey: MAKGECNOEYUPMI-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.98
LogP ≤ 5	13.60
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 11-(4-tert-butyl-2-methylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene?

The IUPAC name of 11-(4-tert-butyl-2-methylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene (CID 167383870) is 11-(4-tert-butyl-2-methylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene.

What is the SMILES notation for 11-(4-tert-butyl-2-methylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene?

The canonical SMILES for 11-(4-tert-butyl-2-methylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1C)c1sc4ccccc4c1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 11-(4-tert-butyl-2-methylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene?

The InChIKey is MAKGECNOEYUPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61BN2S/c1-32-26-44-48-45(27-32)57(42-21-18-34(28-33(42)2)50(3,4)5)49-47(36-16-14-15-17-46(36)58-49)55(48)41-30-39-40(54(12,13)25-24-53(39,10)11)31-43(41)56(44)35-19-20-37-38(29-35)52(8,9)23-22-51(37,6)7/h14-21,26-31H,22-25H2,1-13H3.

What are the key properties of 11-(4-tert-butyl-2-methylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene?

11-(4-tert-butyl-2-methylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene has a molecular weight of 780.98 g/mol, XLogP of 13.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-tert-butyl-2-methylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3,5,7,12,14,16(28),18,20(25),26-decaene is sourced from PubChem (CID 167383870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).