N,N-bis(4-tert-butylphenyl)-1-[4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]dibenzothiophen-4-amine

C72H80BN3S — CID 174265598

About N,N-bis(4-tert-butylphenyl)-1-[4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]dibenzothiophen-4-amine

N,N-bis(4-tert-butylphenyl)-1-[4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]dibenzothiophen-4-amine (PubChem CID 174265598) has the molecular formula C72H80BN3S and a molecular weight of 1030.33 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-1-[4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]dibenzothiophen-4-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-1-[4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]dibenzothiophen-4-amine
• PubChem CID: 174265598
• Molecular Formula: C72H80BN3S
• Molecular Weight: 1030.33 g/mol
• Exact Mass: 1029.62
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-1-[4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]dibenzothiophen-4-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)c5sc6ccccc6c45)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C72H80BN3S/c1-67(2,3)45-23-31-51(32-24-45)74(52-33-25-46(26-34-52)68(4,5)6)60-40-39-59(64-54-21-19-20-22-63(54)77-66(60)64)76-58-38-30-49(71(13,14)15)42-56(58)73-55-41-48(70(10,11)12)29-37-57(55)75(53-35-27-47(28-36-53)69(7,8)9)61-43-50(72(16,17)18)44-62(76)65(61)73/h19-44H,1-18H3
• InChIKey: HMEPLUCRVQQUCK-UHFFFAOYSA-N
• XLogP: 19.39
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.33
LogP ≤ 5	19.39
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 N,N-bis(4-tert-butylphenyl)-1-[4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]dibenzothiophen-4-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-1-[4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]dibenzothiophen-4-amine (CID 174265598) is N,N-bis(4-tert-butylphenyl)-1-[4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]dibenzothiophen-4-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-1-[4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]dibenzothiophen-4-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-1-[4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]dibenzothiophen-4-amine is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)c5sc6ccccc6c45)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-1-[4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]dibenzothiophen-4-amine?

The InChIKey is HMEPLUCRVQQUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H80BN3S/c1-67(2,3)45-23-31-51(32-24-45)74(52-33-25-46(26-34-52)68(4,5)6)60-40-39-59(64-54-21-19-20-22-63(54)77-66(60)64)76-58-38-30-49(71(13,14)15)42-56(58)73-55-41-48(70(10,11)12)29-37-57(55)75(53-35-27-47(28-36-53)69(7,8)9)61-43-50(72(16,17)18)44-62(76)65(61)73/h19-44H,1-18H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-1-[4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]dibenzothiophen-4-amine?

N,N-bis(4-tert-butylphenyl)-1-[4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]dibenzothiophen-4-amine has a molecular weight of 1030.33 g/mol, XLogP of 19.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-1-[4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]dibenzothiophen-4-amine is sourced from PubChem (CID 174265598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).