18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)-11-methyl-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

C75H66BN3S2 — CID 170519953

About 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)-11-methyl-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

18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)-11-methyl-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 170519953) has the molecular formula C75H66BN3S2 and a molecular weight of 1084.32 g/mol. Its IUPAC name is 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)-11-methyl-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: 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)-11-methyl-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: 170519953
• Molecular Formula: C75H66BN3S2
• Molecular Weight: 1084.32 g/mol
• Exact Mass: 1083.48
• IUPAC Name: 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)-11-methyl-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: Cc1cc2c3c(c1)N(c1cccc4c1sc1ccccc14)c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(-c5ccccc5)cc4-c4ccccc4)ccc1B3c1sc3ccc(C(C)(C)C)cc3c1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C75H66BN3S2/c1-47-42-65-69-66(43-47)79(63-26-19-25-58-57-24-17-18-27-67(57)80-71(58)63)64-46-56(77(54-34-29-51(30-35-54)73(2,3)4)62-40-28-50(48-20-13-11-14-21-48)44-59(62)49-22-15-12-16-23-49)38-39-61(64)76(69)72-70(60-45-53(75(8,9)10)33-41-68(60)81-72)78(65)55-36-31-52(32-37-55)74(5,6)7/h11-46H,1-10H3
• InChIKey: BKPYSMOVXFKFPN-UHFFFAOYSA-N
• XLogP: 20.36
• TPSA: 9.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.32
LogP ≤ 5	20.36
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-N,14-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)-11-methyl-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 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)-11-methyl-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 170519953) is 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)-11-methyl-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 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)-11-methyl-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 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)-11-methyl-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 Cc1cc2c3c(c1)N(c1cccc4c1sc1ccccc14)c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(-c5ccccc5)cc4-c4ccccc4)ccc1B3c1sc3ccc(C(C)(C)C)cc3c1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)-11-methyl-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 BKPYSMOVXFKFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H66BN3S2/c1-47-42-65-69-66(43-47)79(63-26-19-25-58-57-24-17-18-27-67(57)80-71(58)63)64-46-56(77(54-34-29-51(30-35-54)73(2,3)4)62-40-28-50(48-20-13-11-14-21-48)44-59(62)49-22-15-12-16-23-49)38-39-61(64)76(69)72-70(60-45-53(75(8,9)10)33-41-68(60)81-72)78(65)55-36-31-52(32-37-55)74(5,6)7/h11-46H,1-10H3.

What are the key properties of 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)-11-methyl-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?

18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)-11-methyl-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 1084.32 g/mol, XLogP of 20.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)-11-methyl-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 170519953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).