14-tert-butyl-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene

C61H79BN2S — CID 167383757

About 14-tert-butyl-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene

14-tert-butyl-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene (PubChem CID 167383757) has the molecular formula C61H79BN2S and a molecular weight of 883.20 g/mol. Its IUPAC name is 14-tert-butyl-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene.

Molecular Properties

• Compound Name: 14-tert-butyl-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene
• PubChem CID: 167383757
• Molecular Formula: C61H79BN2S
• Molecular Weight: 883.20 g/mol
• Exact Mass: 882.61
• IUPAC Name: 14-tert-butyl-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5sc6c(c5N(c5ccc(C(C)(C)C)cc5)c5cc(C(C)(C)C)cc1c53)C(C)(C)CCC6(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C61H79BN2S/c1-36-30-40-42(58(12,13)26-24-56(40,8)9)34-45(36)64-46-35-43-41(57(10,11)25-27-59(43,14)15)33-44(46)62-50-47(31-38(32-48(50)64)55(5,6)7)63(39-22-20-37(21-23-39)54(2,3)4)51-49-52(65-53(51)62)61(18,19)29-28-60(49,16)17/h20-23,30-35H,24-29H2,1-19H3
• InChIKey: WIYDWWMLXVDYBS-UHFFFAOYSA-N
• XLogP: 15.78
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.20
LogP ≤ 5	15.78
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 14-tert-butyl-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene?

The IUPAC name of 14-tert-butyl-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene (CID 167383757) is 14-tert-butyl-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene.

What is the SMILES notation for 14-tert-butyl-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene?

The canonical SMILES for 14-tert-butyl-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5sc6c(c5N(c5ccc(C(C)(C)C)cc5)c5cc(C(C)(C)C)cc1c53)C(C)(C)CCC6(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 14-tert-butyl-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene?

The InChIKey is WIYDWWMLXVDYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H79BN2S/c1-36-30-40-42(58(12,13)26-24-56(40,8)9)34-45(36)64-46-35-43-41(57(10,11)25-27-59(43,14)15)33-44(46)62-50-47(31-38(32-48(50)64)55(5,6)7)63(39-22-20-37(21-23-39)54(2,3)4)51-49-52(65-53(51)62)61(18,19)29-28-60(49,16)17/h20-23,30-35H,24-29H2,1-19H3.

What are the key properties of 14-tert-butyl-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene?

14-tert-butyl-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene has a molecular weight of 883.20 g/mol, XLogP of 15.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-tert-butyl-11-(4-tert-butylphenyl)-5,5,8,8,21,21,24,24-octamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene is sourced from PubChem (CID 167383757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).