N,N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-2-yl-11,18-bis(2,3,4,5,6-pentadeuteriophenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine

C80H68BN3OS — CID 165169747

About N,N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-2-yl-11,18-bis(2,3,4,5,6-pentadeuteriophenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine

N,N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-2-yl-11,18-bis(2,3,4,5,6-pentadeuteriophenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine (PubChem CID 165169747) has the molecular formula C80H68BN3OS and a molecular weight of 1140.38 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-2-yl-11,18-bis(2,3,4,5,6-pentadeuteriophenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-2-yl-11,18-bis(2,3,4,5,6-pentadeuteriophenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
• PubChem CID: 165169747
• Molecular Formula: C80H68BN3OS
• Molecular Weight: 1140.38 g/mol
• Exact Mass: 1139.58
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-2-yl-11,18-bis(2,3,4,5,6-pentadeuteriophenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)N(c2ccc5oc6ccccc6c5c2)c2c(sc5ccc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc25)B4c2ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc2N3c2ccc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C80H68BN3OS/c1-78(2,3)56-30-35-59(36-31-56)82(60-37-32-57(33-38-60)79(4,5)6)62-39-41-67-69(50-62)84(68-42-34-58(80(7,8)9)48-64(68)53-25-17-12-18-26-53)71-47-55(52-23-15-11-16-24-52)46-70-75(71)81(67)77-76(66-45-54(29-44-74(66)86-77)51-21-13-10-14-22-51)83(70)61-40-43-73-65(49-61)63-27-19-20-28-72(63)85-73/h10-50H,1-9H3/i10D,11D,13D,14D,15D,16D,21D,22D,23D,24D
• InChIKey: WGFBPCBFSCPWHX-ORPOSUEVSA-N
• XLogP: 21.25
• TPSA: 22.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1140.38
LogP ≤ 5	21.25
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 N,N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-2-yl-11,18-bis(2,3,4,5,6-pentadeuteriophenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-2-yl-11,18-bis(2,3,4,5,6-pentadeuteriophenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine (CID 165169747) is N,N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-2-yl-11,18-bis(2,3,4,5,6-pentadeuteriophenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-2-yl-11,18-bis(2,3,4,5,6-pentadeuteriophenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-2-yl-11,18-bis(2,3,4,5,6-pentadeuteriophenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine is [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)N(c2ccc5oc6ccccc6c5c2)c2c(sc5ccc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc25)B4c2ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc2N3c2ccc(C(C)(C)C)cc2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-2-yl-11,18-bis(2,3,4,5,6-pentadeuteriophenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The InChIKey is WGFBPCBFSCPWHX-ORPOSUEVSA-N. The full InChI is InChI=1S/C80H68BN3OS/c1-78(2,3)56-30-35-59(36-31-56)82(60-37-32-57(33-38-60)79(4,5)6)62-39-41-67-69(50-62)84(68-42-34-58(80(7,8)9)48-64(68)53-25-17-12-18-26-53)71-47-55(52-23-15-11-16-24-52)46-70-75(71)81(67)77-76(66-45-54(29-44-74(66)86-77)51-21-13-10-14-22-51)83(70)61-40-43-73-65(49-61)63-27-19-20-28-72(63)85-73/h10-50H,1-9H3/i10D,11D,13D,14D,15D,16D,21D,22D,23D,24D.

What are the key properties of N,N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-2-yl-11,18-bis(2,3,4,5,6-pentadeuteriophenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

N,N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-2-yl-11,18-bis(2,3,4,5,6-pentadeuteriophenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine has a molecular weight of 1140.38 g/mol, XLogP of 21.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-14-dibenzofuran-2-yl-11,18-bis(2,3,4,5,6-pentadeuteriophenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine is sourced from PubChem (CID 165169747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).