9,16-ditert-butyl-1,25-dimethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene

C70H81BN2O — CID 167385877

About 9,16-ditert-butyl-1,25-dimethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene

9,16-ditert-butyl-1,25-dimethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene (PubChem CID 167385877) has the molecular formula C70H81BN2O and a molecular weight of 977.24 g/mol. Its IUPAC name is 9,16-ditert-butyl-1,25-dimethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene.

Molecular Properties

• Compound Name: 9,16-ditert-butyl-1,25-dimethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene
• PubChem CID: 167385877
• Molecular Formula: C70H81BN2O
• Molecular Weight: 977.24 g/mol
• Exact Mass: 976.64
• IUPAC Name: 9,16-ditert-butyl-1,25-dimethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3oc4cc5c(cc4c3N(c3cc4c(cc3-c3ccccc3)C(C)(C)CCC4(C)C)c3cc(C(C)(C)C)cc(c31)N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C1(C)CCC5(C)CC1
• InChI: InChI=1S/C70H81BN2O/c1-63(2,3)43-22-25-55-54(34-43)71-60-57(72(55)45-23-24-48-49(37-45)66(9,10)27-26-65(48,7)8)35-44(64(4,5)6)36-58(60)73(61-47-39-52-53(41-59(47)74-62(61)71)70(16)32-30-69(52,15)31-33-70)56-40-51-50(67(11,12)28-29-68(51,13)14)38-46(56)42-20-18-17-19-21-42/h17-25,34-41H,26-33H2,1-16H3
• InChIKey: IFZOYKWLQGBVDG-UHFFFAOYSA-N
• XLogP: 17.58
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.24
LogP ≤ 5	17.58
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 9,16-ditert-butyl-1,25-dimethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene?

The IUPAC name of 9,16-ditert-butyl-1,25-dimethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene (CID 167385877) is 9,16-ditert-butyl-1,25-dimethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene.

What is the SMILES notation for 9,16-ditert-butyl-1,25-dimethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene?

The canonical SMILES for 9,16-ditert-butyl-1,25-dimethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene is CC(C)(C)c1ccc2c(c1)B1c3oc4cc5c(cc4c3N(c3cc4c(cc3-c3ccccc3)C(C)(C)CCC4(C)C)c3cc(C(C)(C)C)cc(c31)N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C1(C)CCC5(C)CC1.

What is the InChIKey of 9,16-ditert-butyl-1,25-dimethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene?

The InChIKey is IFZOYKWLQGBVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H81BN2O/c1-63(2,3)43-22-25-55-54(34-43)71-60-57(72(55)45-23-24-48-49(37-45)66(9,10)27-26-65(48,7)8)35-44(64(4,5)6)36-58(60)73(61-47-39-52-53(41-59(47)74-62(61)71)70(16)32-30-69(52,15)31-33-70)56-40-51-50(67(11,12)28-29-68(51,13)14)38-46(56)42-20-18-17-19-21-42/h17-25,34-41H,26-33H2,1-16H3.

What are the key properties of 9,16-ditert-butyl-1,25-dimethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene?

9,16-ditert-butyl-1,25-dimethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene has a molecular weight of 977.24 g/mol, XLogP of 17.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,16-ditert-butyl-1,25-dimethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene is sourced from PubChem (CID 167385877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).