37-tert-butyl-33-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-26-phenyl-9,30-dithia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaene

C60H55BN2S2 — CID 174121208

About 37-tert-butyl-33-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-26-phenyl-9,30-dithia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaene

37-tert-butyl-33-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-26-phenyl-9,30-dithia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaene (PubChem CID 174121208) has the molecular formula C60H55BN2S2 and a molecular weight of 879.06 g/mol. Its IUPAC name is 37-tert-butyl-33-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-26-phenyl-9,30-dithia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaene.

Molecular Properties

• Compound Name: 37-tert-butyl-33-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-26-phenyl-9,30-dithia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaene
• PubChem CID: 174121208
• Molecular Formula: C60H55BN2S2
• Molecular Weight: 879.06 g/mol
• Exact Mass: 878.39
• IUPAC Name: 37-tert-butyl-33-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-26-phenyl-9,30-dithia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4sc5ccc(-c6ccccc6)cc5c4-n4c5cc6c(cc5c5c7sc8ccccc8c7c(c3c54)-c3cc(C(C)(C)C)ccc32)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C60H55BN2S2/c1-57(2,3)36-21-24-38(25-22-36)63-45-26-23-37(58(4,5)6)31-40(45)49-50-39-18-14-15-19-47(39)64-55(50)51-41-32-43-44(60(9,10)29-28-59(43,7)8)33-46(41)62-53-42-30-35(34-16-12-11-13-17-34)20-27-48(42)65-56(53)61(63)52(49)54(51)62/h11-27,30-33H,28-29H2,1-10H3
• InChIKey: HXXZCNRLLZKHTJ-UHFFFAOYSA-N
• XLogP: 16.22
• TPSA: 8.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.06
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 37-tert-butyl-33-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-26-phenyl-9,30-dithia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaene?

The IUPAC name of 37-tert-butyl-33-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-26-phenyl-9,30-dithia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaene (CID 174121208) is 37-tert-butyl-33-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-26-phenyl-9,30-dithia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaene.

What is the SMILES notation for 37-tert-butyl-33-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-26-phenyl-9,30-dithia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaene?

The canonical SMILES for 37-tert-butyl-33-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-26-phenyl-9,30-dithia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaene is CC(C)(C)c1ccc(N2B3c4sc5ccc(-c6ccccc6)cc5c4-n4c5cc6c(cc5c5c7sc8ccccc8c7c(c3c54)-c3cc(C(C)(C)C)ccc32)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 37-tert-butyl-33-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-26-phenyl-9,30-dithia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaene?

The InChIKey is HXXZCNRLLZKHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H55BN2S2/c1-57(2,3)36-21-24-38(25-22-36)63-45-26-23-37(58(4,5)6)31-40(45)49-50-39-18-14-15-19-47(39)64-55(50)51-41-32-43-44(60(9,10)29-28-59(43,7)8)33-46(41)62-53-42-30-35(34-16-12-11-13-17-34)20-27-48(42)65-56(53)61(63)52(49)54(51)62/h11-27,30-33H,28-29H2,1-10H3.

What are the key properties of 37-tert-butyl-33-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-26-phenyl-9,30-dithia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaene?

37-tert-butyl-33-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-26-phenyl-9,30-dithia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaene has a molecular weight of 879.06 g/mol, XLogP of 16.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 37-tert-butyl-33-(4-tert-butylphenyl)-15,15,18,18-tetramethyl-26-phenyl-9,30-dithia-22,33-diaza-32-boraundecacyclo[20.17.2.02,10.03,8.011,41.012,21.014,19.023,31.024,29.032,40.034,39]hentetraconta-1(40),2(10),3,5,7,11(41),12,14(19),20,23(31),24(29),25,27,34(39),35,37-hexadecaene is sourced from PubChem (CID 174121208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).