14,25-ditert-butyl-6-(4-tert-butylphenyl)-18,23-dimethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-7,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,8.012,29.018,23.028,30]triaconta-2,4(8),6,9,12(29),13,15,24,26,28(30)-decaene

C59H70BN3S — CID 163839283

About 14,25-ditert-butyl-6-(4-tert-butylphenyl)-18,23-dimethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-7,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,8.012,29.018,23.028,30]triaconta-2,4(8),6,9,12(29),13,15,24,26,28(30)-decaene

14,25-ditert-butyl-6-(4-tert-butylphenyl)-18,23-dimethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-7,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,8.012,29.018,23.028,30]triaconta-2,4(8),6,9,12(29),13,15,24,26,28(30)-decaene (PubChem CID 163839283) has the molecular formula C59H70BN3S and a molecular weight of 864.11 g/mol. Its IUPAC name is 14,25-ditert-butyl-6-(4-tert-butylphenyl)-18,23-dimethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-7,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,8.012,29.018,23.028,30]triaconta-2,4(8),6,9,12(29),13,15,24,26,28(30)-decaene.

Molecular Properties

• Compound Name: 14,25-ditert-butyl-6-(4-tert-butylphenyl)-18,23-dimethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-7,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,8.012,29.018,23.028,30]triaconta-2,4(8),6,9,12(29),13,15,24,26,28(30)-decaene
• PubChem CID: 163839283
• Molecular Formula: C59H70BN3S
• Molecular Weight: 864.11 g/mol
• Exact Mass: 863.54
• IUPAC Name: 14,25-ditert-butyl-6-(4-tert-butylphenyl)-18,23-dimethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-7,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,8.012,29.018,23.028,30]triaconta-2,4(8),6,9,12(29),13,15,24,26,28(30)-decaene
• SMILES: CC(C)(C)c1ccc(-c2nc3cc4c(cc3s2)B2c3ccc(C(C)(C)C)c5c3N(c3cc(C(C)(C)C)cc(c32)N4c2ccc3c(c2)C(C)(C)CCC3(C)C)C2(C)CCCCC52C)cc1
• InChI: InChI=1S/C59H70BN3S/c1-53(2,3)36-20-18-35(19-21-36)52-61-44-34-45-43(33-48(44)64-52)60-42-25-24-40(55(7,8)9)49-51(42)63(59(15)27-17-16-26-58(49,59)14)47-31-37(54(4,5)6)30-46(50(47)60)62(45)38-22-23-39-41(32-38)57(12,13)29-28-56(39,10)11/h18-25,30-34H,16-17,26-29H2,1-15H3
• InChIKey: UYUPATCDSIJBRJ-UHFFFAOYSA-N
• XLogP: 14.56
• TPSA: 19.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.11
LogP ≤ 5	14.56
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 14,25-ditert-butyl-6-(4-tert-butylphenyl)-18,23-dimethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-7,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,8.012,29.018,23.028,30]triaconta-2,4(8),6,9,12(29),13,15,24,26,28(30)-decaene?

The IUPAC name of 14,25-ditert-butyl-6-(4-tert-butylphenyl)-18,23-dimethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-7,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,8.012,29.018,23.028,30]triaconta-2,4(8),6,9,12(29),13,15,24,26,28(30)-decaene (CID 163839283) is 14,25-ditert-butyl-6-(4-tert-butylphenyl)-18,23-dimethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-7,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,8.012,29.018,23.028,30]triaconta-2,4(8),6,9,12(29),13,15,24,26,28(30)-decaene.

What is the SMILES notation for 14,25-ditert-butyl-6-(4-tert-butylphenyl)-18,23-dimethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-7,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,8.012,29.018,23.028,30]triaconta-2,4(8),6,9,12(29),13,15,24,26,28(30)-decaene?

The canonical SMILES for 14,25-ditert-butyl-6-(4-tert-butylphenyl)-18,23-dimethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-7,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,8.012,29.018,23.028,30]triaconta-2,4(8),6,9,12(29),13,15,24,26,28(30)-decaene is CC(C)(C)c1ccc(-c2nc3cc4c(cc3s2)B2c3ccc(C(C)(C)C)c5c3N(c3cc(C(C)(C)C)cc(c32)N4c2ccc3c(c2)C(C)(C)CCC3(C)C)C2(C)CCCCC52C)cc1.

What is the InChIKey of 14,25-ditert-butyl-6-(4-tert-butylphenyl)-18,23-dimethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-7,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,8.012,29.018,23.028,30]triaconta-2,4(8),6,9,12(29),13,15,24,26,28(30)-decaene?

The InChIKey is UYUPATCDSIJBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H70BN3S/c1-53(2,3)36-20-18-35(19-21-36)52-61-44-34-45-43(33-48(44)64-52)60-42-25-24-40(55(7,8)9)49-51(42)63(59(15)27-17-16-26-58(49,59)14)47-31-37(54(4,5)6)30-46(50(47)60)62(45)38-22-23-39-41(32-38)57(12,13)29-28-56(39,10)11/h18-25,30-34H,16-17,26-29H2,1-15H3.

What are the key properties of 14,25-ditert-butyl-6-(4-tert-butylphenyl)-18,23-dimethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-7,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,8.012,29.018,23.028,30]triaconta-2,4(8),6,9,12(29),13,15,24,26,28(30)-decaene?

14,25-ditert-butyl-6-(4-tert-butylphenyl)-18,23-dimethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-7,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,8.012,29.018,23.028,30]triaconta-2,4(8),6,9,12(29),13,15,24,26,28(30)-decaene has a molecular weight of 864.11 g/mol, XLogP of 14.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14,25-ditert-butyl-6-(4-tert-butylphenyl)-18,23-dimethyl-11-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-7,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,8.012,29.018,23.028,30]triaconta-2,4(8),6,9,12(29),13,15,24,26,28(30)-decaene is sourced from PubChem (CID 163839283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).