19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-dibenzothiophen-3-yl-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene

C72H69BN2O2S — CID 171049574

About 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-dibenzothiophen-3-yl-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene

19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-dibenzothiophen-3-yl-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene (PubChem CID 171049574) has the molecular formula C72H69BN2O2S and a molecular weight of 1037.23 g/mol. Its IUPAC name is 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-dibenzothiophen-3-yl-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene.

Molecular Properties

• Compound Name: 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-dibenzothiophen-3-yl-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene
• PubChem CID: 171049574
• Molecular Formula: C72H69BN2O2S
• Molecular Weight: 1037.23 g/mol
• Exact Mass: 1036.52
• IUPAC Name: 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-dibenzothiophen-3-yl-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1c(ccc4c1OCCCO4)B3c1ccc(-c3ccc4c(c3)sc3ccccc34)cc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C72H69BN2O2S/c1-43-34-61-66-62(35-43)75(67-44(2)36-54(37-45(67)3)72(10,11)12)68-59(30-31-63-69(68)77-33-15-32-76-63)73(66)58-29-23-48(49-22-28-57-56-16-13-14-17-64(56)78-65(57)42-49)41-60(58)74(61)55-39-50(46-18-24-52(25-19-46)70(4,5)6)38-51(40-55)47-20-26-53(27-21-47)71(7,8)9/h13-14,16-31,34-42H,15,32-33H2,1-12H3
• InChIKey: BEHRFNVSWDXEHG-UHFFFAOYSA-N
• XLogP: 18.12
• TPSA: 24.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.23
LogP ≤ 5	18.12
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 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-dibenzothiophen-3-yl-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene?

The IUPAC name of 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-dibenzothiophen-3-yl-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene (CID 171049574) is 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-dibenzothiophen-3-yl-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene.

What is the SMILES notation for 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-dibenzothiophen-3-yl-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene?

The canonical SMILES for 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-dibenzothiophen-3-yl-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene is Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1c(ccc4c1OCCCO4)B3c1ccc(-c3ccc4c(c3)sc3ccccc34)cc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-dibenzothiophen-3-yl-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene?

The InChIKey is BEHRFNVSWDXEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H69BN2O2S/c1-43-34-61-66-62(35-43)75(67-44(2)36-54(37-45(67)3)72(10,11)12)68-59(30-31-63-69(68)77-33-15-32-76-63)73(66)58-29-23-48(49-22-28-57-56-16-13-14-17-64(56)78-65(57)42-49)41-60(58)74(61)55-39-50(46-18-24-52(25-19-46)70(4,5)6)38-51(40-55)47-20-26-53(27-21-47)71(7,8)9/h13-14,16-31,34-42H,15,32-33H2,1-12H3.

What are the key properties of 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-dibenzothiophen-3-yl-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene?

19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-dibenzothiophen-3-yl-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene has a molecular weight of 1037.23 g/mol, XLogP of 18.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-dibenzothiophen-3-yl-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene is sourced from PubChem (CID 171049574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).