11,19-ditert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-8-dibenzothiophen-1-yl-16-ethyl-15-(2-ethylphenyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-5-amine

C72H76BN3S — CID 174007276

About 11,19-ditert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-8-dibenzothiophen-1-yl-16-ethyl-15-(2-ethylphenyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-5-amine

11,19-ditert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-8-dibenzothiophen-1-yl-16-ethyl-15-(2-ethylphenyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-5-amine (PubChem CID 174007276) has the molecular formula C72H76BN3S and a molecular weight of 1026.30 g/mol. Its IUPAC name is 11,19-ditert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-8-dibenzothiophen-1-yl-16-ethyl-15-(2-ethylphenyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-5-amine.

Molecular Properties

• Compound Name: 11,19-ditert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-8-dibenzothiophen-1-yl-16-ethyl-15-(2-ethylphenyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-5-amine
• PubChem CID: 174007276
• Molecular Formula: C72H76BN3S
• Molecular Weight: 1026.30 g/mol
• Exact Mass: 1025.59
• IUPAC Name: 11,19-ditert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-8-dibenzothiophen-1-yl-16-ethyl-15-(2-ethylphenyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-5-amine
• SMILES: CCc1ccccc1-c1c(CC)c2cc(C(C)(C)C)cc3c2n1-c1cc(C(C)(C)C)cc2c1B3c1ccc(N(c3ccc(C(C)(C)C)cc3C)c3ccc(C(C)(C)C)cc3C)cc1N2c1cccc2sc3ccccc3c12
• InChI: InChI=1S/C72H76BN3S/c1-17-45-24-19-20-25-52(45)67-51(18-2)54-38-48(71(11,12)13)39-56-68(54)76(67)62-41-49(72(14,15)16)40-61-66(62)73(56)55-33-32-50(42-60(55)75(61)59-27-23-29-64-65(59)53-26-21-22-28-63(53)77-64)74(57-34-30-46(36-43(57)3)69(5,6)7)58-35-31-47(37-44(58)4)70(8,9)10/h19-42H,17-18H2,1-16H3
• InChIKey: BYNGOJDTGPPRGW-UHFFFAOYSA-N
• XLogP: 18.68
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.30
LogP ≤ 5	18.68
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 11,19-ditert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-8-dibenzothiophen-1-yl-16-ethyl-15-(2-ethylphenyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-5-amine?

The IUPAC name of 11,19-ditert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-8-dibenzothiophen-1-yl-16-ethyl-15-(2-ethylphenyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-5-amine (CID 174007276) is 11,19-ditert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-8-dibenzothiophen-1-yl-16-ethyl-15-(2-ethylphenyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-5-amine.

What is the SMILES notation for 11,19-ditert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-8-dibenzothiophen-1-yl-16-ethyl-15-(2-ethylphenyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-5-amine?

The canonical SMILES for 11,19-ditert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-8-dibenzothiophen-1-yl-16-ethyl-15-(2-ethylphenyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-5-amine is CCc1ccccc1-c1c(CC)c2cc(C(C)(C)C)cc3c2n1-c1cc(C(C)(C)C)cc2c1B3c1ccc(N(c3ccc(C(C)(C)C)cc3C)c3ccc(C(C)(C)C)cc3C)cc1N2c1cccc2sc3ccccc3c12.

What is the InChIKey of 11,19-ditert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-8-dibenzothiophen-1-yl-16-ethyl-15-(2-ethylphenyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-5-amine?

The InChIKey is BYNGOJDTGPPRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H76BN3S/c1-17-45-24-19-20-25-52(45)67-51(18-2)54-38-48(71(11,12)13)39-56-68(54)76(67)62-41-49(72(14,15)16)40-61-66(62)73(56)55-33-32-50(42-60(55)75(61)59-27-23-29-64-65(59)53-26-21-22-28-63(53)77-64)74(57-34-30-46(36-43(57)3)69(5,6)7)58-35-31-47(37-44(58)4)70(8,9)10/h19-42H,17-18H2,1-16H3.

What are the key properties of 11,19-ditert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-8-dibenzothiophen-1-yl-16-ethyl-15-(2-ethylphenyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-5-amine?

11,19-ditert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-8-dibenzothiophen-1-yl-16-ethyl-15-(2-ethylphenyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-5-amine has a molecular weight of 1026.30 g/mol, XLogP of 18.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,19-ditert-butyl-N,N-bis(4-tert-butyl-2-methylphenyl)-8-dibenzothiophen-1-yl-16-ethyl-15-(2-ethylphenyl)-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17(23),18,20-decaen-5-amine is sourced from PubChem (CID 174007276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).