33-tert-butyl-7,7,10,23,23,26,26,41,41,44,44-undecamethyl-36-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-48-thia-30,36-diaza-1-boratridecacyclo[29.18.1.12,6.111,19.03,30.05,10.012,17.020,29.022,27.035,50.037,49.038,47.040,45]dopentaconta-2(52),3,5,11(51),12,14,16,18,20,22(27),28,31,33,35(50),37(49),38,40(45),46-octadecaene

C77H87BN2S — CID 174044839

About 33-tert-butyl-7,7,10,23,23,26,26,41,41,44,44-undecamethyl-36-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-48-thia-30,36-diaza-1-boratridecacyclo[29.18.1.12,6.111,19.03,30.05,10.012,17.020,29.022,27.035,50.037,49.038,47.040,45]dopentaconta-2(52),3,5,11(51),12,14,16,18,20,22(27),28,31,33,35(50),37(49),38,40(45),46-octadecaene

33-tert-butyl-7,7,10,23,23,26,26,41,41,44,44-undecamethyl-36-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-48-thia-30,36-diaza-1-boratridecacyclo[29.18.1.12,6.111,19.03,30.05,10.012,17.020,29.022,27.035,50.037,49.038,47.040,45]dopentaconta-2(52),3,5,11(51),12,14,16,18,20,22(27),28,31,33,35(50),37(49),38,40(45),46-octadecaene (PubChem CID 174044839) has the molecular formula C77H87BN2S and a molecular weight of 1083.44 g/mol. Its IUPAC name is 33-tert-butyl-7,7,10,23,23,26,26,41,41,44,44-undecamethyl-36-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-48-thia-30,36-diaza-1-boratridecacyclo[29.18.1.12,6.111,19.03,30.05,10.012,17.020,29.022,27.035,50.037,49.038,47.040,45]dopentaconta-2(52),3,5,11(51),12,14,16,18,20,22(27),28,31,33,35(50),37(49),38,40(45),46-octadecaene.

Molecular Properties

• Compound Name: 33-tert-butyl-7,7,10,23,23,26,26,41,41,44,44-undecamethyl-36-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-48-thia-30,36-diaza-1-boratridecacyclo[29.18.1.12,6.111,19.03,30.05,10.012,17.020,29.022,27.035,50.037,49.038,47.040,45]dopentaconta-2(52),3,5,11(51),12,14,16,18,20,22(27),28,31,33,35(50),37(49),38,40(45),46-octadecaene
• PubChem CID: 174044839
• Molecular Formula: C77H87BN2S
• Molecular Weight: 1083.44 g/mol
• Exact Mass: 1082.67
• IUPAC Name: 33-tert-butyl-7,7,10,23,23,26,26,41,41,44,44-undecamethyl-36-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-48-thia-30,36-diaza-1-boratridecacyclo[29.18.1.12,6.111,19.03,30.05,10.012,17.020,29.022,27.035,50.037,49.038,47.040,45]dopentaconta-2(52),3,5,11(51),12,14,16,18,20,22(27),28,31,33,35(50),37(49),38,40(45),46-octadecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c4cc1N2c1cc2c(cc1-c1cc(c5ccccc5c1)C4(C)CCC3(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C77H87BN2S/c1-69(2,3)46-35-63-66-64(36-46)80-61-41-57-54(72(8,9)27-29-74(57,12)13)38-49(61)45-33-44-21-19-20-22-48(44)52(34-45)77(18)32-31-76(16,17)56-40-60(62(80)42-59(56)77)78(66)68-67(50-39-55-58(43-65(50)81-68)75(14,15)30-28-73(55,10)11)79(63)47-23-24-51-53(37-47)71(6,7)26-25-70(51,4)5/h19-24,33-43H,25-32H2,1-18H3
• InChIKey: DMJXSYQKQSQPLG-UHFFFAOYSA-N
• XLogP: 19.84
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.44
LogP ≤ 5	19.84
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 33-tert-butyl-7,7,10,23,23,26,26,41,41,44,44-undecamethyl-36-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-48-thia-30,36-diaza-1-boratridecacyclo[29.18.1.12,6.111,19.03,30.05,10.012,17.020,29.022,27.035,50.037,49.038,47.040,45]dopentaconta-2(52),3,5,11(51),12,14,16,18,20,22(27),28,31,33,35(50),37(49),38,40(45),46-octadecaene?

The IUPAC name of 33-tert-butyl-7,7,10,23,23,26,26,41,41,44,44-undecamethyl-36-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-48-thia-30,36-diaza-1-boratridecacyclo[29.18.1.12,6.111,19.03,30.05,10.012,17.020,29.022,27.035,50.037,49.038,47.040,45]dopentaconta-2(52),3,5,11(51),12,14,16,18,20,22(27),28,31,33,35(50),37(49),38,40(45),46-octadecaene (CID 174044839) is 33-tert-butyl-7,7,10,23,23,26,26,41,41,44,44-undecamethyl-36-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-48-thia-30,36-diaza-1-boratridecacyclo[29.18.1.12,6.111,19.03,30.05,10.012,17.020,29.022,27.035,50.037,49.038,47.040,45]dopentaconta-2(52),3,5,11(51),12,14,16,18,20,22(27),28,31,33,35(50),37(49),38,40(45),46-octadecaene.

What is the SMILES notation for 33-tert-butyl-7,7,10,23,23,26,26,41,41,44,44-undecamethyl-36-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-48-thia-30,36-diaza-1-boratridecacyclo[29.18.1.12,6.111,19.03,30.05,10.012,17.020,29.022,27.035,50.037,49.038,47.040,45]dopentaconta-2(52),3,5,11(51),12,14,16,18,20,22(27),28,31,33,35(50),37(49),38,40(45),46-octadecaene?

The canonical SMILES for 33-tert-butyl-7,7,10,23,23,26,26,41,41,44,44-undecamethyl-36-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-48-thia-30,36-diaza-1-boratridecacyclo[29.18.1.12,6.111,19.03,30.05,10.012,17.020,29.022,27.035,50.037,49.038,47.040,45]dopentaconta-2(52),3,5,11(51),12,14,16,18,20,22(27),28,31,33,35(50),37(49),38,40(45),46-octadecaene is CC(C)(C)c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c4cc1N2c1cc2c(cc1-c1cc(c5ccccc5c1)C4(C)CCC3(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 33-tert-butyl-7,7,10,23,23,26,26,41,41,44,44-undecamethyl-36-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-48-thia-30,36-diaza-1-boratridecacyclo[29.18.1.12,6.111,19.03,30.05,10.012,17.020,29.022,27.035,50.037,49.038,47.040,45]dopentaconta-2(52),3,5,11(51),12,14,16,18,20,22(27),28,31,33,35(50),37(49),38,40(45),46-octadecaene?

The InChIKey is DMJXSYQKQSQPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H87BN2S/c1-69(2,3)46-35-63-66-64(36-46)80-61-41-57-54(72(8,9)27-29-74(57,12)13)38-49(61)45-33-44-21-19-20-22-48(44)52(34-45)77(18)32-31-76(16,17)56-40-60(62(80)42-59(56)77)78(66)68-67(50-39-55-58(43-65(50)81-68)75(14,15)30-28-73(55,10)11)79(63)47-23-24-51-53(37-47)71(6,7)26-25-70(51,4)5/h19-24,33-43H,25-32H2,1-18H3.

What are the key properties of 33-tert-butyl-7,7,10,23,23,26,26,41,41,44,44-undecamethyl-36-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-48-thia-30,36-diaza-1-boratridecacyclo[29.18.1.12,6.111,19.03,30.05,10.012,17.020,29.022,27.035,50.037,49.038,47.040,45]dopentaconta-2(52),3,5,11(51),12,14,16,18,20,22(27),28,31,33,35(50),37(49),38,40(45),46-octadecaene?

33-tert-butyl-7,7,10,23,23,26,26,41,41,44,44-undecamethyl-36-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-48-thia-30,36-diaza-1-boratridecacyclo[29.18.1.12,6.111,19.03,30.05,10.012,17.020,29.022,27.035,50.037,49.038,47.040,45]dopentaconta-2(52),3,5,11(51),12,14,16,18,20,22(27),28,31,33,35(50),37(49),38,40(45),46-octadecaene has a molecular weight of 1083.44 g/mol, XLogP of 19.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 33-tert-butyl-7,7,10,23,23,26,26,41,41,44,44-undecamethyl-36-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-48-thia-30,36-diaza-1-boratridecacyclo[29.18.1.12,6.111,19.03,30.05,10.012,17.020,29.022,27.035,50.037,49.038,47.040,45]dopentaconta-2(52),3,5,11(51),12,14,16,18,20,22(27),28,31,33,35(50),37(49),38,40(45),46-octadecaene is sourced from PubChem (CID 174044839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).