18-tert-butyl-8,14-bis(4-tert-butylphenyl)-N,11-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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

C68H62BN3S — CID 170654118

About 18-tert-butyl-8,14-bis(4-tert-butylphenyl)-N,11-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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-8,14-bis(4-tert-butylphenyl)-N,11-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 170654118) has the molecular formula C68H62BN3S and a molecular weight of 979.24 g/mol. Its IUPAC name is 18-tert-butyl-8,14-bis(4-tert-butylphenyl)-N,11-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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-8,14-bis(4-tert-butylphenyl)-N,11-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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: 170654118
• Molecular Formula: C68H62BN3S
• Molecular Weight: 979.24 g/mol
• Exact Mass: 978.57
• IUPAC Name: 18-tert-butyl-8,14-bis(4-tert-butylphenyl)-N,11-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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(c2ccc(C(C)(C)C)cc2)c2c(sc5ccc(C(C)(C)C)cc25)B4c2ccc(N(c4ccccc4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc2N3c2ccc(C(C)(C)C)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C68H62BN3S/c1-66(2,3)48-29-34-52(35-30-48)71-59-44-54(70(51-25-17-12-18-26-51)58-28-20-19-27-55(58)46-23-15-11-16-24-46)38-39-57(59)69-63-60(71)41-47(45-21-13-10-14-22-45)42-61(63)72(53-36-31-49(32-37-53)67(4,5)6)64-56-43-50(68(7,8)9)33-40-62(56)73-65(64)69/h10-44H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,21D,22D,23D,24D,25D,26D
• InChIKey: XHZLMHLDRWBDFR-JGOQUSQZSA-N
• XLogP: 17.68
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.24
LogP ≤ 5	17.68
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 18-tert-butyl-8,14-bis(4-tert-butylphenyl)-N,11-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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-8,14-bis(4-tert-butylphenyl)-N,11-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 170654118) is 18-tert-butyl-8,14-bis(4-tert-butylphenyl)-N,11-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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-8,14-bis(4-tert-butylphenyl)-N,11-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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-8,14-bis(4-tert-butylphenyl)-N,11-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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(c2ccc(C(C)(C)C)cc2)c2c(sc5ccc(C(C)(C)C)cc25)B4c2ccc(N(c4ccccc4-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc2N3c2ccc(C(C)(C)C)cc2)c([2H])c1[2H].

What is the InChIKey of 18-tert-butyl-8,14-bis(4-tert-butylphenyl)-N,11-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 XHZLMHLDRWBDFR-JGOQUSQZSA-N. The full InChI is InChI=1S/C68H62BN3S/c1-66(2,3)48-29-34-52(35-30-48)71-59-44-54(70(51-25-17-12-18-26-51)58-28-20-19-27-55(58)46-23-15-11-16-24-46)38-39-57(59)69-63-60(71)41-47(45-21-13-10-14-22-45)42-61(63)72(53-36-31-49(32-37-53)67(4,5)6)64-56-43-50(68(7,8)9)33-40-62(56)73-65(64)69/h10-44H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,21D,22D,23D,24D,25D,26D.

What are the key properties of 18-tert-butyl-8,14-bis(4-tert-butylphenyl)-N,11-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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-8,14-bis(4-tert-butylphenyl)-N,11-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 979.24 g/mol, XLogP of 17.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-8,14-bis(4-tert-butylphenyl)-N,11-bis(2,3,4,5,6-pentadeuteriophenyl)-N-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 170654118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).