4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene

C61H70BN3S — CID 163456083

About 4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene

4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene (PubChem CID 163456083) has the molecular formula C61H70BN3S and a molecular weight of 888.13 g/mol. Its IUPAC name is 4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene.

Molecular Properties

• Compound Name: 4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene
• PubChem CID: 163456083
• Molecular Formula: C61H70BN3S
• Molecular Weight: 888.13 g/mol
• Exact Mass: 887.54
• IUPAC Name: 4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene
• SMILES: CC(C)(C)c1ccc(-c2nc3cc4c(cc3s2)N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2cc(C(C)(C)C)cc3c2B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C61H70BN3S/c1-56(2,3)38-19-17-37(18-20-38)55-63-48-35-47-50(36-53(48)66-55)65(43-26-27-44-45(34-43)61(15,16)30-29-60(44,13)14)52-33-41(59(10,11)12)32-51-54(52)62(47)46-31-40(58(7,8)9)23-28-49(46)64(51)42-24-21-39(22-25-42)57(4,5)6/h17-28,31-36H,29-30H2,1-16H3
• InChIKey: RHNIIXKGYGZERC-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 19.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.13
LogP ≤ 5	15.58
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 4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene?

The IUPAC name of 4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene (CID 163456083) is 4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene.

What is the SMILES notation for 4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene?

The canonical SMILES for 4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene is CC(C)(C)c1ccc(-c2nc3cc4c(cc3s2)N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2cc(C(C)(C)C)cc3c2B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene?

The InChIKey is RHNIIXKGYGZERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H70BN3S/c1-56(2,3)38-19-17-37(18-20-38)55-63-48-35-47-50(36-53(48)66-55)65(43-26-27-44-45(34-43)61(15,16)30-29-60(44,13)14)52-33-41(59(10,11)12)32-51-54(52)62(47)46-31-40(58(7,8)9)23-28-49(46)64(51)42-24-21-39(22-25-42)57(4,5)6/h17-28,31-36H,29-30H2,1-16H3.

What are the key properties of 4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene?

4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene has a molecular weight of 888.13 g/mol, XLogP of 15.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11-ditert-butyl-8,19-bis(4-tert-butylphenyl)-14-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),19,22-decaene is sourced from PubChem (CID 163456083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).