9,16-ditert-butyl-13-(4-tert-butylphenyl)-1,25-dimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-13,19-diaza-6-boraoctacyclo[23.2.2.16,14.02,24.04,22.05,20.07,12.018,30]triaconta-2(24),3,5(20),7(12),8,10,14(30),15,17,22-decaene

C60H71BN2S — CID 167371482

About 9,16-ditert-butyl-13-(4-tert-butylphenyl)-1,25-dimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-13,19-diaza-6-boraoctacyclo[23.2.2.16,14.02,24.04,22.05,20.07,12.018,30]triaconta-2(24),3,5(20),7(12),8,10,14(30),15,17,22-decaene

9,16-ditert-butyl-13-(4-tert-butylphenyl)-1,25-dimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-13,19-diaza-6-boraoctacyclo[23.2.2.16,14.02,24.04,22.05,20.07,12.018,30]triaconta-2(24),3,5(20),7(12),8,10,14(30),15,17,22-decaene (PubChem CID 167371482) has the molecular formula C60H71BN2S and a molecular weight of 863.12 g/mol. Its IUPAC name is 9,16-ditert-butyl-13-(4-tert-butylphenyl)-1,25-dimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-13,19-diaza-6-boraoctacyclo[23.2.2.16,14.02,24.04,22.05,20.07,12.018,30]triaconta-2(24),3,5(20),7(12),8,10,14(30),15,17,22-decaene.

Molecular Properties

• Compound Name: 9,16-ditert-butyl-13-(4-tert-butylphenyl)-1,25-dimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-13,19-diaza-6-boraoctacyclo[23.2.2.16,14.02,24.04,22.05,20.07,12.018,30]triaconta-2(24),3,5(20),7(12),8,10,14(30),15,17,22-decaene
• PubChem CID: 167371482
• Molecular Formula: C60H71BN2S
• Molecular Weight: 863.12 g/mol
• Exact Mass: 862.54
• IUPAC Name: 9,16-ditert-butyl-13-(4-tert-butylphenyl)-1,25-dimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-13,19-diaza-6-boraoctacyclo[23.2.2.16,14.02,24.04,22.05,20.07,12.018,30]triaconta-2(24),3,5(20),7(12),8,10,14(30),15,17,22-decaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cc(C(C)(C)C)cc4N(c2ccc4c(c2)C(C)(C)CCC4(C)C)c2sc4cc5c(cc4c23)C2(C)CCC5(C)CC2)cc1
• InChI: InChI=1S/C60H71BN2S/c1-54(2,3)36-16-19-39(20-17-36)62-47-23-18-37(55(4,5)6)30-46(47)61-51-41-34-44-45(60(15)28-26-59(44,14)27-29-60)35-50(41)64-53(51)63(49-32-38(56(7,8)9)31-48(62)52(49)61)40-21-22-42-43(33-40)58(12,13)25-24-57(42,10)11/h16-23,30-35H,24-29H2,1-15H3
• InChIKey: JXQVBFQWZWTHQF-UHFFFAOYSA-N
• XLogP: 15.33
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.12
LogP ≤ 5	15.33
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-13-(4-tert-butylphenyl)-1,25-dimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-13,19-diaza-6-boraoctacyclo[23.2.2.16,14.02,24.04,22.05,20.07,12.018,30]triaconta-2(24),3,5(20),7(12),8,10,14(30),15,17,22-decaene?

The IUPAC name of 9,16-ditert-butyl-13-(4-tert-butylphenyl)-1,25-dimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-13,19-diaza-6-boraoctacyclo[23.2.2.16,14.02,24.04,22.05,20.07,12.018,30]triaconta-2(24),3,5(20),7(12),8,10,14(30),15,17,22-decaene (CID 167371482) is 9,16-ditert-butyl-13-(4-tert-butylphenyl)-1,25-dimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-13,19-diaza-6-boraoctacyclo[23.2.2.16,14.02,24.04,22.05,20.07,12.018,30]triaconta-2(24),3,5(20),7(12),8,10,14(30),15,17,22-decaene.

What is the SMILES notation for 9,16-ditert-butyl-13-(4-tert-butylphenyl)-1,25-dimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-13,19-diaza-6-boraoctacyclo[23.2.2.16,14.02,24.04,22.05,20.07,12.018,30]triaconta-2(24),3,5(20),7(12),8,10,14(30),15,17,22-decaene?

The canonical SMILES for 9,16-ditert-butyl-13-(4-tert-butylphenyl)-1,25-dimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-13,19-diaza-6-boraoctacyclo[23.2.2.16,14.02,24.04,22.05,20.07,12.018,30]triaconta-2(24),3,5(20),7(12),8,10,14(30),15,17,22-decaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cc(C(C)(C)C)cc4N(c2ccc4c(c2)C(C)(C)CCC4(C)C)c2sc4cc5c(cc4c23)C2(C)CCC5(C)CC2)cc1.

What is the InChIKey of 9,16-ditert-butyl-13-(4-tert-butylphenyl)-1,25-dimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-13,19-diaza-6-boraoctacyclo[23.2.2.16,14.02,24.04,22.05,20.07,12.018,30]triaconta-2(24),3,5(20),7(12),8,10,14(30),15,17,22-decaene?

The InChIKey is JXQVBFQWZWTHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H71BN2S/c1-54(2,3)36-16-19-39(20-17-36)62-47-23-18-37(55(4,5)6)30-46(47)61-51-41-34-44-45(60(15)28-26-59(44,14)27-29-60)35-50(41)64-53(51)63(49-32-38(56(7,8)9)31-48(62)52(49)61)40-21-22-42-43(33-40)58(12,13)25-24-57(42,10)11/h16-23,30-35H,24-29H2,1-15H3.

What are the key properties of 9,16-ditert-butyl-13-(4-tert-butylphenyl)-1,25-dimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-13,19-diaza-6-boraoctacyclo[23.2.2.16,14.02,24.04,22.05,20.07,12.018,30]triaconta-2(24),3,5(20),7(12),8,10,14(30),15,17,22-decaene?

9,16-ditert-butyl-13-(4-tert-butylphenyl)-1,25-dimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-13,19-diaza-6-boraoctacyclo[23.2.2.16,14.02,24.04,22.05,20.07,12.018,30]triaconta-2(24),3,5(20),7(12),8,10,14(30),15,17,22-decaene has a molecular weight of 863.12 g/mol, XLogP of 15.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,16-ditert-butyl-13-(4-tert-butylphenyl)-1,25-dimethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-13,19-diaza-6-boraoctacyclo[23.2.2.16,14.02,24.04,22.05,20.07,12.018,30]triaconta-2(24),3,5(20),7(12),8,10,14(30),15,17,22-decaene is sourced from PubChem (CID 167371482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).