18,26,26,29,29-pentamethyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-5-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22(34),23,25(30),31-tridecaene

C69H71BN2OS — CID 167371192

About 18,26,26,29,29-pentamethyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-5-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22(34),23,25(30),31-tridecaene

18,26,26,29,29-pentamethyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-5-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22(34),23,25(30),31-tridecaene (PubChem CID 167371192) has the molecular formula C69H71BN2OS and a molecular weight of 987.22 g/mol. Its IUPAC name is 18,26,26,29,29-pentamethyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-5-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22(34),23,25(30),31-tridecaene.

Molecular Properties

• Compound Name: 18,26,26,29,29-pentamethyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-5-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22(34),23,25(30),31-tridecaene
• PubChem CID: 167371192
• Molecular Formula: C69H71BN2OS
• Molecular Weight: 987.22 g/mol
• Exact Mass: 986.54
• IUPAC Name: 18,26,26,29,29-pentamethyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-5-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22(34),23,25(30),31-tridecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3oc4ccccc4c3cc1N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C69H71BN2OS/c1-40-31-56-61-57(32-40)72(54-37-51-49(66(6,7)27-29-68(51,10)11)34-44(54)41-19-15-14-16-20-41)55-36-45-43-21-17-18-22-58(43)73-59(45)39-53(55)70(61)63-62(46-35-50-52(38-60(46)74-63)69(12,13)30-28-67(50,8)9)71(56)42-23-24-47-48(33-42)65(4,5)26-25-64(47,2)3/h14-24,31-39H,25-30H2,1-13H3
• InChIKey: OVWOXHAZBRDQIR-UHFFFAOYSA-N
• XLogP: 17.91
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.22
LogP ≤ 5	17.91
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 18,26,26,29,29-pentamethyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-5-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22(34),23,25(30),31-tridecaene?

The IUPAC name of 18,26,26,29,29-pentamethyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-5-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22(34),23,25(30),31-tridecaene (CID 167371192) is 18,26,26,29,29-pentamethyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-5-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22(34),23,25(30),31-tridecaene.

What is the SMILES notation for 18,26,26,29,29-pentamethyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-5-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22(34),23,25(30),31-tridecaene?

The canonical SMILES for 18,26,26,29,29-pentamethyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-5-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22(34),23,25(30),31-tridecaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3oc4ccccc4c3cc1N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C.

What is the InChIKey of 18,26,26,29,29-pentamethyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-5-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22(34),23,25(30),31-tridecaene?

The InChIKey is OVWOXHAZBRDQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H71BN2OS/c1-40-31-56-61-57(32-40)72(54-37-51-49(66(6,7)27-29-68(51,10)11)34-44(54)41-19-15-14-16-20-41)55-36-45-43-21-17-18-22-58(43)73-59(45)39-53(55)70(61)63-62(46-35-50-52(38-60(46)74-63)69(12,13)30-28-67(50,8)9)71(56)42-23-24-47-48(33-42)65(4,5)26-25-64(47,2)3/h14-24,31-39H,25-30H2,1-13H3.

What are the key properties of 18,26,26,29,29-pentamethyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-5-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22(34),23,25(30),31-tridecaene?

18,26,26,29,29-pentamethyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-5-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22(34),23,25(30),31-tridecaene has a molecular weight of 987.22 g/mol, XLogP of 17.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,26,26,29,29-pentamethyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-5-oxa-33-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.023,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22(34),23,25(30),31-tridecaene is sourced from PubChem (CID 167371192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).