12-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-18-(4-dibenzothiophen-3-ylphenyl)-15-methyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene

C61H45BN2O2S2 — CID 171049416

About 12-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-18-(4-dibenzothiophen-3-ylphenyl)-15-methyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene

12-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-18-(4-dibenzothiophen-3-ylphenyl)-15-methyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene (PubChem CID 171049416) has the molecular formula C61H45BN2O2S2 and a molecular weight of 912.99 g/mol. Its IUPAC name is 12-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-18-(4-dibenzothiophen-3-ylphenyl)-15-methyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 12-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-18-(4-dibenzothiophen-3-ylphenyl)-15-methyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene
• PubChem CID: 171049416
• Molecular Formula: C61H45BN2O2S2
• Molecular Weight: 912.99 g/mol
• Exact Mass: 912.30
• IUPAC Name: 12-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-18-(4-dibenzothiophen-3-ylphenyl)-15-methyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(ccc4c1OCCO4)B3c1cc(-c3ccc4c(c3)sc3ccccc34)ccc1N2c1ccc(-c2ccc3c(c2)sc2ccccc23)cc1
• InChI: InChI=1S/C61H45BN2O2S2/c1-36-31-51-58-52(32-36)64(43-22-18-41(19-23-43)61(2,3)4)59-48(26-28-53-60(59)66-30-29-65-53)62(58)49-33-38(40-16-25-47-45-10-6-8-12-55(45)68-57(47)35-40)17-27-50(49)63(51)42-20-13-37(14-21-42)39-15-24-46-44-9-5-7-11-54(44)67-56(46)34-39/h5-28,31-35H,29-30H2,1-4H3
• InChIKey: QROZHGXLEANBPG-UHFFFAOYSA-N
• XLogP: 15.22
• TPSA: 24.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.99
LogP ≤ 5	15.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-18-(4-dibenzothiophen-3-ylphenyl)-15-methyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene?

The IUPAC name of 12-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-18-(4-dibenzothiophen-3-ylphenyl)-15-methyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene (CID 171049416) is 12-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-18-(4-dibenzothiophen-3-ylphenyl)-15-methyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene.

What is the SMILES notation for 12-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-18-(4-dibenzothiophen-3-ylphenyl)-15-methyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene?

The canonical SMILES for 12-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-18-(4-dibenzothiophen-3-ylphenyl)-15-methyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(ccc4c1OCCO4)B3c1cc(-c3ccc4c(c3)sc3ccccc34)ccc1N2c1ccc(-c2ccc3c(c2)sc2ccccc23)cc1.

What is the InChIKey of 12-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-18-(4-dibenzothiophen-3-ylphenyl)-15-methyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene?

The InChIKey is QROZHGXLEANBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H45BN2O2S2/c1-36-31-51-58-52(32-36)64(43-22-18-41(19-23-43)61(2,3)4)59-48(26-28-53-60(59)66-30-29-65-53)62(58)49-33-38(40-16-25-47-45-10-6-8-12-55(45)68-57(47)35-40)17-27-50(49)63(51)42-20-13-37(14-21-42)39-15-24-46-44-9-5-7-11-54(44)67-56(46)34-39/h5-28,31-35H,29-30H2,1-4H3.

What are the key properties of 12-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-18-(4-dibenzothiophen-3-ylphenyl)-15-methyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene?

12-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-18-(4-dibenzothiophen-3-ylphenyl)-15-methyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene has a molecular weight of 912.99 g/mol, XLogP of 15.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-18-(4-dibenzothiophen-3-ylphenyl)-15-methyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene is sourced from PubChem (CID 171049416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).