18-(2-methyl-6-phenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine

C73H52B2N4OS — CID 167626459

About 18-(2-methyl-6-phenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine

18-(2-methyl-6-phenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine (PubChem CID 167626459) has the molecular formula C73H52B2N4OS and a molecular weight of 1054.94 g/mol. Its IUPAC name is 18-(2-methyl-6-phenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine.

Molecular Properties

• Compound Name: 18-(2-methyl-6-phenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine
• PubChem CID: 167626459
• Molecular Formula: C73H52B2N4OS
• Molecular Weight: 1054.94 g/mol
• Exact Mass: 1054.40
• IUPAC Name: 18-(2-methyl-6-phenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine
• SMILES: Cc1cccc(-c2ccccc2)c1N1C2=CC3Sc4cc(N(c5ccccc5)c5ccccc5)cc5c4B(c4ccccc4N5c4ccccc4)C3C=C2B2c3ccccc3Oc3cc(N(c4ccccc4)c4ccccc4)cc1c32
• InChI: InChI=1S/C73H52B2N4OS/c1-49-25-24-38-58(50-26-8-2-9-27-50)73(49)79-64-48-69-62(47-61(64)75-60-40-21-23-42-67(60)80-68-45-56(43-65(79)71(68)75)76(51-28-10-3-11-29-51)52-30-12-4-13-31-52)74-59-39-20-22-41-63(59)78(55-36-18-7-19-37-55)66-44-57(46-70(81-69)72(66)74)77(53-32-14-5-15-33-53)54-34-16-6-17-35-54/h2-48,62,69H,1H3
• InChIKey: ZNXVVGPBUGKKLQ-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 22.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.94
LogP ≤ 5	16.77
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 18-(2-methyl-6-phenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine?

The IUPAC name of 18-(2-methyl-6-phenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine (CID 167626459) is 18-(2-methyl-6-phenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine.

What is the SMILES notation for 18-(2-methyl-6-phenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine?

The canonical SMILES for 18-(2-methyl-6-phenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine is Cc1cccc(-c2ccccc2)c1N1C2=CC3Sc4cc(N(c5ccccc5)c5ccccc5)cc5c4B(c4ccccc4N5c4ccccc4)C3C=C2B2c3ccccc3Oc3cc(N(c4ccccc4)c4ccccc4)cc1c32.

What is the InChIKey of 18-(2-methyl-6-phenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine?

The InChIKey is ZNXVVGPBUGKKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H52B2N4OS/c1-49-25-24-38-58(50-26-8-2-9-27-50)73(49)79-64-48-69-62(47-61(64)75-60-40-21-23-42-67(60)80-68-45-56(43-65(79)71(68)75)76(51-28-10-3-11-29-51)52-30-12-4-13-31-52)74-59-39-20-22-41-63(59)78(55-36-18-7-19-37-55)66-44-57(46-70(81-69)72(66)74)77(53-32-14-5-15-33-53)54-34-16-6-17-35-54/h2-48,62,69H,1H3.

What are the key properties of 18-(2-methyl-6-phenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine?

18-(2-methyl-6-phenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine has a molecular weight of 1054.94 g/mol, XLogP of 16.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(2-methyl-6-phenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-tetradecaene-15,25-diamine is sourced from PubChem (CID 167626459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).