34-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),23,25(30),31-tridecaene

C70H67BN2OS — CID 174130509

About 34-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),23,25(30),31-tridecaene

34-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),23,25(30),31-tridecaene (PubChem CID 174130509) has the molecular formula C70H67BN2OS and a molecular weight of 995.20 g/mol. Its IUPAC name is 34-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),23,25(30),31-tridecaene.

Molecular Properties

• Compound Name: 34-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),23,25(30),31-tridecaene
• PubChem CID: 174130509
• Molecular Formula: C70H67BN2OS
• Molecular Weight: 995.20 g/mol
• Exact Mass: 994.51
• IUPAC Name: 34-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),23,25(30),31-tridecaene
• SMILES: CC(C)(C)c1ccc(N2c3c(sc4cc5c(cc34)C(C)(C)CCC5(C)C)B3c4c(cc5c(oc6ccccc65)c42)-c2ccc(-c4ccccc4)cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C70H67BN2OS/c1-66(2,3)45-27-31-57(49(37-45)43-22-16-13-17-23-43)72-62-52-40-55-56(70(10,11)35-34-69(55,8)9)41-60(52)75-65(62)71-61-50(39-51-48-24-18-19-25-59(48)74-64(51)63(61)72)47-29-26-44(42-20-14-12-15-21-42)36-58(47)73(71)46-28-30-53-54(38-46)68(6,7)33-32-67(53,4)5/h12-31,36-41H,32-35H2,1-11H3
• InChIKey: DSZZJSJIPUWMRE-UHFFFAOYSA-N
• XLogP: 18.84
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.20
LogP ≤ 5	18.84
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 34-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),23,25(30),31-tridecaene?

The IUPAC name of 34-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),23,25(30),31-tridecaene (CID 174130509) is 34-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),23,25(30),31-tridecaene.

What is the SMILES notation for 34-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),23,25(30),31-tridecaene?

The canonical SMILES for 34-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),23,25(30),31-tridecaene is CC(C)(C)c1ccc(N2c3c(sc4cc5c(cc34)C(C)(C)CCC5(C)C)B3c4c(cc5c(oc6ccccc65)c42)-c2ccc(-c4ccccc4)cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 34-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),23,25(30),31-tridecaene?

The InChIKey is DSZZJSJIPUWMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H67BN2OS/c1-66(2,3)45-27-31-57(49(37-45)43-22-16-13-17-23-43)72-62-52-40-55-56(70(10,11)35-34-69(55,8)9)41-60(52)75-65(62)71-61-50(39-51-48-24-18-19-25-59(48)74-64(51)63(61)72)47-29-26-44(42-20-14-12-15-21-42)36-58(47)73(71)46-28-30-53-54(38-46)68(6,7)33-32-67(53,4)5/h12-31,36-41H,32-35H2,1-11H3.

What are the key properties of 34-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),23,25(30),31-tridecaene?

34-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),23,25(30),31-tridecaene has a molecular weight of 995.20 g/mol, XLogP of 18.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 34-(4-tert-butyl-2-phenylphenyl)-26,26,29,29-tetramethyl-16-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-22-thia-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.023,32.025,30]pentatriaconta-1,4,6,8,10,12(35),13(18),14,16,21(33),23,25(30),31-tridecaene is sourced from PubChem (CID 174130509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).