N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(2,5-dimethylphenyl)-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-1-amine

C76H80BN3S — CID 174265570

About N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(2,5-dimethylphenyl)-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-1-amine

N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(2,5-dimethylphenyl)-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-1-amine (PubChem CID 174265570) has the molecular formula C76H80BN3S and a molecular weight of 1078.38 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(2,5-dimethylphenyl)-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-1-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(2,5-dimethylphenyl)-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-1-amine
• PubChem CID: 174265570
• Molecular Formula: C76H80BN3S
• Molecular Weight: 1078.38 g/mol
• Exact Mass: 1077.62
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(2,5-dimethylphenyl)-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-1-amine
• SMILES: Cc1ccc(C)c(-c2cc3c4c(c2)N(c2cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)c5c(c2)sc2ccccc25)c2ccc(C(C)(C)C)cc2B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C76H80BN3S/c1-47-22-23-48(2)60(40-47)49-41-66-71-67(42-49)80(64-39-31-54(76(15,16)17)44-62(64)77(71)61-43-53(75(12,13)14)30-38-63(61)79(66)57-36-28-52(29-37-57)74(9,10)11)58-45-65(70-59-20-18-19-21-68(59)81-69(70)46-58)78(55-32-24-50(25-33-55)72(3,4)5)56-34-26-51(27-35-56)73(6,7)8/h18-46H,1-17H3
• InChIKey: LVHZCVNMIJBZRC-UHFFFAOYSA-N
• XLogP: 20.38
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.38
LogP ≤ 5	20.38
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)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(2,5-dimethylphenyl)-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-1-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(2,5-dimethylphenyl)-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-1-amine (CID 174265570) is N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(2,5-dimethylphenyl)-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-1-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(2,5-dimethylphenyl)-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-1-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(2,5-dimethylphenyl)-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-1-amine is Cc1ccc(C)c(-c2cc3c4c(c2)N(c2cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)c5c(c2)sc2ccccc25)c2ccc(C(C)(C)C)cc2B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(2,5-dimethylphenyl)-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-1-amine?

The InChIKey is LVHZCVNMIJBZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H80BN3S/c1-47-22-23-48(2)60(40-47)49-41-66-71-67(42-49)80(64-39-31-54(76(15,16)17)44-62(64)77(71)61-43-53(75(12,13)14)30-38-63(61)79(66)57-36-28-52(29-37-57)74(9,10)11)58-45-65(70-59-20-18-19-21-68(59)81-69(70)46-58)78(55-32-24-50(25-33-55)72(3,4)5)56-34-26-51(27-35-56)73(6,7)8/h18-46H,1-17H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(2,5-dimethylphenyl)-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-1-amine?

N,N-bis(4-tert-butylphenyl)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(2,5-dimethylphenyl)-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-1-amine has a molecular weight of 1078.38 g/mol, XLogP of 20.38, 6 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)-3-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(2,5-dimethylphenyl)-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-1-amine is sourced from PubChem (CID 174265570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).