12,24-ditert-butyl-9,27-bis(3,5-ditert-butylphenyl)-17,19-dimethyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene

C72H80B2N4Se — CID 169298511

About 12,24-ditert-butyl-9,27-bis(3,5-ditert-butylphenyl)-17,19-dimethyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene

12,24-ditert-butyl-9,27-bis(3,5-ditert-butylphenyl)-17,19-dimethyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene (PubChem CID 169298511) has the molecular formula C72H80B2N4Se and a molecular weight of 1102.04 g/mol. Its IUPAC name is 12,24-ditert-butyl-9,27-bis(3,5-ditert-butylphenyl)-17,19-dimethyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene.

Molecular Properties

• Compound Name: 12,24-ditert-butyl-9,27-bis(3,5-ditert-butylphenyl)-17,19-dimethyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene
• PubChem CID: 169298511
• Molecular Formula: C72H80B2N4Se
• Molecular Weight: 1102.04 g/mol
• Exact Mass: 1102.57
• IUPAC Name: 12,24-ditert-butyl-9,27-bis(3,5-ditert-butylphenyl)-17,19-dimethyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene
• SMILES: Cc1[se]c(C)c2c1N1c3cc(C(C)(C)C)cc4c3B(c3ccccc3N4c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc4c(c31)N2c1cc(C(C)(C)C)cc2c1B4c1ccccc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C72H80B2N4Se/c1-41-63-64(42(2)79-41)78-60-40-48(72(18,19)20)38-58-62(60)74(52-26-22-24-28-56(52)76(58)50-35-45(69(9,10)11)32-46(36-50)70(12,13)14)54-30-29-53-65(66(54)78)77(63)59-39-47(71(15,16)17)37-57-61(59)73(53)51-25-21-23-27-55(51)75(57)49-33-43(67(3,4)5)31-44(34-49)68(6,7)8/h21-40H,1-20H3
• InChIKey: WTLGXGRCOVHJQT-UHFFFAOYSA-N
• XLogP: 15.62
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1102.04
LogP ≤ 5	15.62
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 12,24-ditert-butyl-9,27-bis(3,5-ditert-butylphenyl)-17,19-dimethyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene?

The IUPAC name of 12,24-ditert-butyl-9,27-bis(3,5-ditert-butylphenyl)-17,19-dimethyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene (CID 169298511) is 12,24-ditert-butyl-9,27-bis(3,5-ditert-butylphenyl)-17,19-dimethyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene.

What is the SMILES notation for 12,24-ditert-butyl-9,27-bis(3,5-ditert-butylphenyl)-17,19-dimethyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene?

The canonical SMILES for 12,24-ditert-butyl-9,27-bis(3,5-ditert-butylphenyl)-17,19-dimethyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene is Cc1[se]c(C)c2c1N1c3cc(C(C)(C)C)cc4c3B(c3ccccc3N4c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc4c(c31)N2c1cc(C(C)(C)C)cc2c1B4c1ccccc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 12,24-ditert-butyl-9,27-bis(3,5-ditert-butylphenyl)-17,19-dimethyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene?

The InChIKey is WTLGXGRCOVHJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H80B2N4Se/c1-41-63-64(42(2)79-41)78-60-40-48(72(18,19)20)38-58-62(60)74(52-26-22-24-28-56(52)76(58)50-35-45(69(9,10)11)32-46(36-50)70(12,13)14)54-30-29-53-65(66(54)78)77(63)59-39-47(71(15,16)17)37-57-61(59)73(53)51-25-21-23-27-55(51)75(57)49-33-43(67(3,4)5)31-44(34-49)68(6,7)8/h21-40H,1-20H3.

What are the key properties of 12,24-ditert-butyl-9,27-bis(3,5-ditert-butylphenyl)-17,19-dimethyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene?

12,24-ditert-butyl-9,27-bis(3,5-ditert-butylphenyl)-17,19-dimethyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene has a molecular weight of 1102.04 g/mol, XLogP of 15.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12,24-ditert-butyl-9,27-bis(3,5-ditert-butylphenyl)-17,19-dimethyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene is sourced from PubChem (CID 169298511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).