18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

C75H67BN2O2S — CID 171049915

About 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (PubChem CID 171049915) has the molecular formula C75H67BN2O2S and a molecular weight of 1071.25 g/mol. Its IUPAC name is 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

Molecular Properties

• Compound Name: 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• PubChem CID: 171049915
• Molecular Formula: C75H67BN2O2S
• Molecular Weight: 1071.25 g/mol
• Exact Mass: 1070.50
• IUPAC Name: 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1cc(-c3ccc5c(c3)sc3ccccc35)ccc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1)OCCO4
• InChI: InChI=1S/C75H67BN2O2S/c1-46-36-66-72-67(37-46)78(63-33-30-56(75(8,9)10)43-60(63)49-16-12-11-13-17-49)65-45-69-68(79-34-35-80-69)44-62(65)76(72)61-41-50(51-24-31-59-58-18-14-15-19-70(58)81-71(59)42-51)25-32-64(61)77(66)57-39-52(47-20-26-54(27-21-47)73(2,3)4)38-53(40-57)48-22-28-55(29-23-48)74(5,6)7/h11-33,36-45H,34-35H2,1-10H3
• InChIKey: UCNYGJRJEJHGIB-UHFFFAOYSA-N
• XLogP: 18.78
• TPSA: 24.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.25
LogP ≤ 5	18.78
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 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The IUPAC name of 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (CID 171049915) is 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

What is the SMILES notation for 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The canonical SMILES for 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1cc(-c3ccc5c(c3)sc3ccccc35)ccc1N2c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1)OCCO4.

What is the InChIKey of 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

The InChIKey is UCNYGJRJEJHGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H67BN2O2S/c1-46-36-66-72-67(37-46)78(63-33-30-56(75(8,9)10)43-60(63)49-16-12-11-13-17-49)65-45-69-68(79-34-35-80-69)44-62(65)76(72)61-41-50(51-24-31-59-58-18-14-15-19-70(58)81-71(59)42-51)25-32-64(61)77(66)57-39-52(47-20-26-54(27-21-47)73(2,3)4)38-53(40-57)48-22-28-55(29-23-48)74(5,6)7/h11-33,36-45H,34-35H2,1-10H3.

What are the key properties of 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?

18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene has a molecular weight of 1071.25 g/mol, XLogP of 18.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butyl-2-phenylphenyl)-22-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is sourced from PubChem (CID 171049915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).