19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),23-octaene

C70H67BN2O2S — CID 174022375

About 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),23-octaene

19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),23-octaene (PubChem CID 174022375) has the molecular formula C70H67BN2O2S and a molecular weight of 1011.20 g/mol. Its IUPAC name is 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),23-octaene.

Molecular Properties

• Compound Name: 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),23-octaene
• PubChem CID: 174022375
• Molecular Formula: C70H67BN2O2S
• Molecular Weight: 1011.20 g/mol
• Exact Mass: 1010.50
• IUPAC Name: 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),23-octaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc4c(cc1B3C1=C(CC(c3ccc5c(c3)sc3ccccc35)C=C1)N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1)OCCCO4
• InChI: InChI=1S/C70H67BN2O2S/c1-43-34-61-67-62(35-43)73(54-37-48(44-16-22-50(23-17-44)68(2,3)4)36-49(38-54)45-18-24-51(25-19-45)69(5,6)7)59-39-46(47-20-30-56-55-14-11-12-15-65(55)76-66(56)40-47)21-31-57(59)71(67)58-41-63-64(75-33-13-32-74-63)42-60(58)72(61)53-28-26-52(27-29-53)70(8,9)10/h11-12,14-31,34-38,40-42,46H,13,32-33,39H2,1-10H3
• InChIKey: MDSQCEGSEOCBJN-UHFFFAOYSA-N
• XLogP: 17.83
• TPSA: 24.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.20
LogP ≤ 5	17.83
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-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),23-octaene?

The IUPAC name of 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),23-octaene (CID 174022375) is 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),23-octaene.

What is the SMILES notation for 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),23-octaene?

The canonical SMILES for 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),23-octaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc4c(cc1B3C1=C(CC(c3ccc5c(c3)sc3ccccc35)C=C1)N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1)OCCCO4.

What is the InChIKey of 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),23-octaene?

The InChIKey is MDSQCEGSEOCBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H67BN2O2S/c1-43-34-61-67-62(35-43)73(54-37-48(44-16-22-50(23-17-44)68(2,3)4)36-49(38-54)45-18-24-51(25-19-45)69(5,6)7)59-39-46(47-20-30-56-55-14-11-12-15-65(55)76-66(56)40-47)21-31-57(59)71(67)58-41-63-64(75-33-13-32-74-63)42-60(58)72(61)53-28-26-52(27-29-53)70(8,9)10/h11-12,14-31,34-38,40-42,46H,13,32-33,39H2,1-10H3.

What are the key properties of 19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),23-octaene?

19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),23-octaene has a molecular weight of 1011.20 g/mol, XLogP of 17.83, 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-butylphenyl)-22-dibenzothiophen-3-yl-16-methyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14(26),15,17,20(25),23-octaene is sourced from PubChem (CID 174022375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).