15-N,15-N,25-N,25-N,12-pentakis-phenyl-18-(2-phenylphenyl)-34-oxa-22-thia-12,18-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.028,33.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine

C72H48B2N4OS — CID 166495332

About 15-N,15-N,25-N,25-N,12-pentakis-phenyl-18-(2-phenylphenyl)-34-oxa-22-thia-12,18-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.028,33.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine

15-N,15-N,25-N,25-N,12-pentakis-phenyl-18-(2-phenylphenyl)-34-oxa-22-thia-12,18-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.028,33.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine (PubChem CID 166495332) has the molecular formula C72H48B2N4OS and a molecular weight of 1038.89 g/mol. Its IUPAC name is 15-N,15-N,25-N,25-N,12-pentakis-phenyl-18-(2-phenylphenyl)-34-oxa-22-thia-12,18-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.028,33.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 15-N,15-N,25-N,25-N,12-pentakis-phenyl-18-(2-phenylphenyl)-34-oxa-22-thia-12,18-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.028,33.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine
• PubChem CID: 166495332
• Molecular Formula: C72H48B2N4OS
• Molecular Weight: 1038.89 g/mol
• Exact Mass: 1038.37
• IUPAC Name: 15-N,15-N,25-N,25-N,12-pentakis-phenyl-18-(2-phenylphenyl)-34-oxa-22-thia-12,18-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.028,33.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine
• SMILES: c1ccc(-c2ccccc2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2Oc3ccccc3-c3cc(N(c5ccccc5)c5ccccc5)cc(c32)S4)cc1
• InChI: InChI=1S/C72H48B2N4OS/c1-7-25-49(26-8-1)57-37-19-22-40-63(57)78-65-48-69-62(74-71-59(58-38-20-24-42-68(58)79-74)43-55(46-70(71)80-69)75(50-27-9-2-10-28-50)51-29-11-3-12-30-51)47-61(65)73-60-39-21-23-41-64(60)77(54-35-17-6-18-36-54)66-44-56(45-67(78)72(66)73)76(52-31-13-4-14-32-52)53-33-15-5-16-34-53/h1-48H
• InChIKey: QBKROJMPTPJVOP-UHFFFAOYSA-N
• XLogP: 16.01
• TPSA: 22.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.89
LogP ≤ 5	16.01
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 15-N,15-N,25-N,25-N,12-pentakis-phenyl-18-(2-phenylphenyl)-34-oxa-22-thia-12,18-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.028,33.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine?

The IUPAC name of 15-N,15-N,25-N,25-N,12-pentakis-phenyl-18-(2-phenylphenyl)-34-oxa-22-thia-12,18-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.028,33.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine (CID 166495332) is 15-N,15-N,25-N,25-N,12-pentakis-phenyl-18-(2-phenylphenyl)-34-oxa-22-thia-12,18-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.028,33.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine.

What is the SMILES notation for 15-N,15-N,25-N,25-N,12-pentakis-phenyl-18-(2-phenylphenyl)-34-oxa-22-thia-12,18-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.028,33.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine?

The canonical SMILES for 15-N,15-N,25-N,25-N,12-pentakis-phenyl-18-(2-phenylphenyl)-34-oxa-22-thia-12,18-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.028,33.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine is c1ccc(-c2ccccc2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2Oc3ccccc3-c3cc(N(c5ccccc5)c5ccccc5)cc(c32)S4)cc1.

What is the InChIKey of 15-N,15-N,25-N,25-N,12-pentakis-phenyl-18-(2-phenylphenyl)-34-oxa-22-thia-12,18-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.028,33.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine?

The InChIKey is QBKROJMPTPJVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H48B2N4OS/c1-7-25-49(26-8-1)57-37-19-22-40-63(57)78-65-48-69-62(74-71-59(58-38-20-24-42-68(58)79-74)43-55(46-70(71)80-69)75(50-27-9-2-10-28-50)51-29-11-3-12-30-51)47-61(65)73-60-39-21-23-41-64(60)77(54-35-17-6-18-36-54)66-44-56(45-67(78)72(66)73)76(52-31-13-4-14-32-52)53-33-15-5-16-34-53/h1-48H.

What are the key properties of 15-N,15-N,25-N,25-N,12-pentakis-phenyl-18-(2-phenylphenyl)-34-oxa-22-thia-12,18-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.028,33.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine?

15-N,15-N,25-N,25-N,12-pentakis-phenyl-18-(2-phenylphenyl)-34-oxa-22-thia-12,18-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.028,33.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine has a molecular weight of 1038.89 g/mol, XLogP of 16.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,15-N,25-N,25-N,12-pentakis-phenyl-18-(2-phenylphenyl)-34-oxa-22-thia-12,18-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.028,33.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),28,30,32-pentadecaene-15,25-diamine is sourced from PubChem (CID 166495332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).