7-bromo-20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene;N-[4-(20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-7-yl)phenyl]-N,4-diphenylaniline;methane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid

C117H82BBrN4O2S2 — CID 159255553

About 7-bromo-20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene;N-[4-(20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-7-yl)phenyl]-N,4-diphenylaniline;methane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid

7-bromo-20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene;N-[4-(20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-7-yl)phenyl]-N,4-diphenylaniline;methane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid (PubChem CID 159255553) has the molecular formula C117H82BBrN4O2S2 and a molecular weight of 1730.82 g/mol. Its IUPAC name is 7-bromo-20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene;N-[4-(20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-7-yl)phenyl]-N,4-diphenylaniline;methane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid.

Molecular Properties

• Compound Name: 7-bromo-20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene;N-[4-(20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-7-yl)phenyl]-N,4-diphenylaniline;methane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid
• PubChem CID: 159255553
• Molecular Formula: C117H82BBrN4O2S2
• Molecular Weight: 1730.82 g/mol
• Exact Mass: 1728.52
• IUPAC Name: 7-bromo-20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene;N-[4-(20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-7-yl)phenyl]-N,4-diphenylaniline;methane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid
• SMILES: Brc1ccc2sc3c(c2c1)c1ccccc1c1c2cc(-c4ccccc4)ccc2n(-c2ccccc2)c31.C.OB(O)c1ccc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5sc6c(c5c4)c4ccccc4c4c5cc(-c7ccccc7)ccc5n(-c5ccccc5)c64)cc3)cc2)cc1
• InChI: InChI=1S/C58H38N2S.C34H20BrNS.C24H20BNO2.CH4/c1-5-15-39(16-6-1)41-25-31-47(32-26-41)59(45-19-9-3-10-20-45)48-33-27-42(28-34-48)44-30-36-54-52(38-44)56-50-24-14-13-23-49(50)55-51-37-43(40-17-7-2-8-18-40)29-35-53(51)60(57(55)58(56)61-54)46-21-11-4-12-22-46;35-23-16-18-30-28(20-23)32-26-14-8-7-13-25(26)31-27-19-22(21-9-3-1-4-10-21)15-17-29(27)36(33(31)34(32)37-30)24-11-5-2-6-12-24;27-25(28)21-13-17-24(18-14-21)26(22-9-5-2-6-10-22)23-15-11-20(12-16-23)19-7-3-1-4-8-19;/h1-38H;1-20H;1-18,27-28H;1H4
• InChIKey: KVVSPRRBKYCWSZ-UHFFFAOYSA-N
• XLogP: 32.65
• TPSA: 56.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1730.82
LogP ≤ 5	32.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene;N-[4-(20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-7-yl)phenyl]-N,4-diphenylaniline;methane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid?

The IUPAC name of 7-bromo-20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene;N-[4-(20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-7-yl)phenyl]-N,4-diphenylaniline;methane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid (CID 159255553) is 7-bromo-20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene;N-[4-(20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-7-yl)phenyl]-N,4-diphenylaniline;methane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid.

What is the SMILES notation for 7-bromo-20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene;N-[4-(20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-7-yl)phenyl]-N,4-diphenylaniline;methane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid?

The canonical SMILES for 7-bromo-20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene;N-[4-(20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-7-yl)phenyl]-N,4-diphenylaniline;methane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid is Brc1ccc2sc3c(c2c1)c1ccccc1c1c2cc(-c4ccccc4)ccc2n(-c2ccccc2)c31.C.OB(O)c1ccc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5sc6c(c5c4)c4ccccc4c4c5cc(-c7ccccc7)ccc5n(-c5ccccc5)c64)cc3)cc2)cc1.

What is the InChIKey of 7-bromo-20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene;N-[4-(20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-7-yl)phenyl]-N,4-diphenylaniline;methane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid?

The InChIKey is KVVSPRRBKYCWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2S.C34H20BrNS.C24H20BNO2.CH4/c1-5-15-39(16-6-1)41-25-31-47(32-26-41)59(45-19-9-3-10-20-45)48-33-27-42(28-34-48)44-30-36-54-52(38-44)56-50-24-14-13-23-49(50)55-51-37-43(40-17-7-2-8-18-40)29-35-53(51)60(57(55)58(56)61-54)46-21-11-4-12-22-46;35-23-16-18-30-28(20-23)32-26-14-8-7-13-25(26)31-27-19-22(21-9-3-1-4-10-21)15-17-29(27)36(33(31)34(32)37-30)24-11-5-2-6-12-24;27-25(28)21-13-17-24(18-14-21)26(22-9-5-2-6-10-22)23-15-11-20(12-16-23)19-7-3-1-4-8-19;/h1-38H;1-20H;1-18,27-28H;1H4.

What are the key properties of 7-bromo-20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene;N-[4-(20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-7-yl)phenyl]-N,4-diphenylaniline;methane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid?

7-bromo-20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene;N-[4-(20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-7-yl)phenyl]-N,4-diphenylaniline;methane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid has a molecular weight of 1730.82 g/mol, XLogP of 32.65, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene;N-[4-(20,24-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaen-7-yl)phenyl]-N,4-diphenylaniline;methane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid is sourced from PubChem (CID 159255553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).