18-tert-butyl-8-dibenzofuran-2-yl-11-(2,3,4,5,6-pentadeuteriophenyl)-N-(2-phenylphenyl)-N,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine

C82H76BN3OS — CID 176751719

About 18-tert-butyl-8-dibenzofuran-2-yl-11-(2,3,4,5,6-pentadeuteriophenyl)-N-(2-phenylphenyl)-N,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine

18-tert-butyl-8-dibenzofuran-2-yl-11-(2,3,4,5,6-pentadeuteriophenyl)-N-(2-phenylphenyl)-N,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine (PubChem CID 176751719) has the molecular formula C82H76BN3OS and a molecular weight of 1167.44 g/mol. Its IUPAC name is 18-tert-butyl-8-dibenzofuran-2-yl-11-(2,3,4,5,6-pentadeuteriophenyl)-N-(2-phenylphenyl)-N,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-8-dibenzofuran-2-yl-11-(2,3,4,5,6-pentadeuteriophenyl)-N-(2-phenylphenyl)-N,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine
• PubChem CID: 176751719
• Molecular Formula: C82H76BN3OS
• Molecular Weight: 1167.44 g/mol
• Exact Mass: 1166.61
• IUPAC Name: 18-tert-butyl-8-dibenzofuran-2-yl-11-(2,3,4,5,6-pentadeuteriophenyl)-N-(2-phenylphenyl)-N,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2c(sc5ccc(C(C)(C)C)cc25)B4c2ccc(N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4ccccc4-c4ccccc4)cc2N3c2ccc3oc4ccccc4c3c2)c([2H])c1[2H]
• InChI: InChI=1S/C82H76BN3OS/c1-78(2,3)54-30-39-74-62(46-54)76-77(88-74)83-67-37-33-58(84(68-28-20-18-26-59(68)52-24-16-13-17-25-52)56-31-35-63-65(48-56)81(8,9)42-40-79(63,4)5)50-69(67)85(55-34-38-73-61(47-55)60-27-19-21-29-72(60)87-73)70-44-53(51-22-14-12-15-23-51)45-71(75(70)83)86(76)57-32-36-64-66(49-57)82(10,11)43-41-80(64,6)7/h12-39,44-50H,40-43H2,1-11H3/i12D,14D,15D,22D,23D
• InChIKey: BIGQHPITZPFJJC-NFVLNKLPSA-N
• XLogP: 21.68
• TPSA: 22.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1167.44
LogP ≤ 5	21.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-8-dibenzofuran-2-yl-11-(2,3,4,5,6-pentadeuteriophenyl)-N-(2-phenylphenyl)-N,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The IUPAC name of 18-tert-butyl-8-dibenzofuran-2-yl-11-(2,3,4,5,6-pentadeuteriophenyl)-N-(2-phenylphenyl)-N,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine (CID 176751719) is 18-tert-butyl-8-dibenzofuran-2-yl-11-(2,3,4,5,6-pentadeuteriophenyl)-N-(2-phenylphenyl)-N,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine.

What is the SMILES notation for 18-tert-butyl-8-dibenzofuran-2-yl-11-(2,3,4,5,6-pentadeuteriophenyl)-N-(2-phenylphenyl)-N,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The canonical SMILES for 18-tert-butyl-8-dibenzofuran-2-yl-11-(2,3,4,5,6-pentadeuteriophenyl)-N-(2-phenylphenyl)-N,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine is [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)N(c2ccc5c(c2)C(C)(C)CCC5(C)C)c2c(sc5ccc(C(C)(C)C)cc25)B4c2ccc(N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4ccccc4-c4ccccc4)cc2N3c2ccc3oc4ccccc4c3c2)c([2H])c1[2H].

What is the InChIKey of 18-tert-butyl-8-dibenzofuran-2-yl-11-(2,3,4,5,6-pentadeuteriophenyl)-N-(2-phenylphenyl)-N,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

The InChIKey is BIGQHPITZPFJJC-NFVLNKLPSA-N. The full InChI is InChI=1S/C82H76BN3OS/c1-78(2,3)54-30-39-74-62(46-54)76-77(88-74)83-67-37-33-58(84(68-28-20-18-26-59(68)52-24-16-13-17-25-52)56-31-35-63-65(48-56)81(8,9)42-40-79(63,4)5)50-69(67)85(55-34-38-73-61(47-55)60-27-19-21-29-72(60)87-73)70-44-53(51-22-14-12-15-23-51)45-71(75(70)83)86(76)57-32-36-64-66(49-57)82(10,11)43-41-80(64,6)7/h12-39,44-50H,40-43H2,1-11H3/i12D,14D,15D,22D,23D.

What are the key properties of 18-tert-butyl-8-dibenzofuran-2-yl-11-(2,3,4,5,6-pentadeuteriophenyl)-N-(2-phenylphenyl)-N,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine?

18-tert-butyl-8-dibenzofuran-2-yl-11-(2,3,4,5,6-pentadeuteriophenyl)-N-(2-phenylphenyl)-N,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine has a molecular weight of 1167.44 g/mol, XLogP of 21.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-8-dibenzofuran-2-yl-11-(2,3,4,5,6-pentadeuteriophenyl)-N-(2-phenylphenyl)-N,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-5-amine is sourced from PubChem (CID 176751719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).