5-tert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-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(8),4,6,12,14,16(28),18,20(25),26-decaene

C80H93BN2S — CID 167372343

About 5-tert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-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(8),4,6,12,14,16(28),18,20(25),26-decaene

5-tert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-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(8),4,6,12,14,16(28),18,20(25),26-decaene (PubChem CID 167372343) has the molecular formula C80H93BN2S and a molecular weight of 1125.52 g/mol. Its IUPAC name is 5-tert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-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(8),4,6,12,14,16(28),18,20(25),26-decaene.

Molecular Properties

• Compound Name: 5-tert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-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(8),4,6,12,14,16(28),18,20(25),26-decaene
• PubChem CID: 167372343
• Molecular Formula: C80H93BN2S
• Molecular Weight: 1125.52 g/mol
• Exact Mass: 1124.72
• IUPAC Name: 5-tert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-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(8),4,6,12,14,16(28),18,20(25),26-decaene
• SMILES: CC(C)(C)c1ccc2sc3c(c2c1)B1c2cc4c(cc2N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2cc(-c5cc6c(cc5-c5ccccc5)C(C)(C)CCC6(C)C)cc(c21)N3c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C80H93BN2S/c1-72(2,3)50-25-30-68-55(41-50)69-71(84-68)83(52-27-29-57-59(43-52)76(10,11)34-32-74(57,6)7)67-40-49(54-45-61-60(77(12,13)35-36-78(61,14)15)44-53(54)48-23-21-20-22-24-48)39-66-70(67)81(69)64-46-62-63(80(18,19)38-37-79(62,16)17)47-65(64)82(66)51-26-28-56-58(42-51)75(8,9)33-31-73(56,4)5/h20-30,39-47H,31-38H2,1-19H3
• InChIKey: WUXWFECTCQXKPN-UHFFFAOYSA-N
• XLogP: 21.01
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.52
LogP ≤ 5	21.01
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 5-tert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-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(8),4,6,12,14,16(28),18,20(25),26-decaene?

The IUPAC name of 5-tert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-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(8),4,6,12,14,16(28),18,20(25),26-decaene (CID 167372343) is 5-tert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-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(8),4,6,12,14,16(28),18,20(25),26-decaene.

What is the SMILES notation for 5-tert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-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(8),4,6,12,14,16(28),18,20(25),26-decaene?

The canonical SMILES for 5-tert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-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(8),4,6,12,14,16(28),18,20(25),26-decaene is CC(C)(C)c1ccc2sc3c(c2c1)B1c2cc4c(cc2N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2cc(-c5cc6c(cc5-c5ccccc5)C(C)(C)CCC6(C)C)cc(c21)N3c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 5-tert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-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(8),4,6,12,14,16(28),18,20(25),26-decaene?

The InChIKey is WUXWFECTCQXKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H93BN2S/c1-72(2,3)50-25-30-68-55(41-50)69-71(84-68)83(52-27-29-57-59(43-52)76(10,11)34-32-74(57,6)7)67-40-49(54-45-61-60(77(12,13)35-36-78(61,14)15)44-53(54)48-23-21-20-22-24-48)39-66-70(67)81(69)64-46-62-63(80(18,19)38-37-79(62,16)17)47-65(64)82(66)51-26-28-56-58(42-51)75(8,9)33-31-73(56,4)5/h20-30,39-47H,31-38H2,1-19H3.

What are the key properties of 5-tert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-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(8),4,6,12,14,16(28),18,20(25),26-decaene?

5-tert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-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(8),4,6,12,14,16(28),18,20(25),26-decaene has a molecular weight of 1125.52 g/mol, XLogP of 21.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(5,5,8,8-tetramethyl-3-phenyl-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(8),4,6,12,14,16(28),18,20(25),26-decaene is sourced from PubChem (CID 167372343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).