15,18,25,28-tetrakis(2,6-dimethylphenyl)-9,31-diphenyl-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23,25,27(35),29(34),30,32-pentadecaene

C74H58B2N2O2 — CID 176828365

About 15,18,25,28-tetrakis(2,6-dimethylphenyl)-9,31-diphenyl-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23,25,27(35),29(34),30,32-pentadecaene

15,18,25,28-tetrakis(2,6-dimethylphenyl)-9,31-diphenyl-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23,25,27(35),29(34),30,32-pentadecaene (PubChem CID 176828365) has the molecular formula C74H58B2N2O2 and a molecular weight of 1028.91 g/mol. Its IUPAC name is 15,18,25,28-tetrakis(2,6-dimethylphenyl)-9,31-diphenyl-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23,25,27(35),29(34),30,32-pentadecaene.

Molecular Properties

• Compound Name: 15,18,25,28-tetrakis(2,6-dimethylphenyl)-9,31-diphenyl-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23,25,27(35),29(34),30,32-pentadecaene
• PubChem CID: 176828365
• Molecular Formula: C74H58B2N2O2
• Molecular Weight: 1028.91 g/mol
• Exact Mass: 1028.47
• IUPAC Name: 15,18,25,28-tetrakis(2,6-dimethylphenyl)-9,31-diphenyl-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23,25,27(35),29(34),30,32-pentadecaene
• SMILES: Cc1cccc(C)c1-c1cc2c3c(c1)N(c1c(C)cccc1C)c1cc(-c4ccccc4)ccc1B3c1cc3c(cc1O2)N(c1c(C)cccc1C)c1cc(-c2c(C)cccc2C)cc2c1B3c1ccc(-c3ccccc3)cc1O2
• InChI: InChI=1S/C74H58B2N2O2/c1-43-19-15-20-44(2)69(43)55-36-63-71-67(39-55)80-66-42-62-59(41-60(66)75(71)57-33-31-53(51-27-11-9-12-28-51)35-61(57)77(63)73-47(5)23-17-24-48(73)6)76-58-34-32-54(52-29-13-10-14-30-52)38-65(58)79-68-40-56(70-45(3)21-16-22-46(70)4)37-64(72(68)76)78(62)74-49(7)25-18-26-50(74)8/h9-42H,1-8H3
• InChIKey: QMXDZLKOZYYDNM-UHFFFAOYSA-N
• XLogP: 15.63
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.91
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,18,25,28-tetrakis(2,6-dimethylphenyl)-9,31-diphenyl-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23,25,27(35),29(34),30,32-pentadecaene?

The IUPAC name of 15,18,25,28-tetrakis(2,6-dimethylphenyl)-9,31-diphenyl-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23,25,27(35),29(34),30,32-pentadecaene (CID 176828365) is 15,18,25,28-tetrakis(2,6-dimethylphenyl)-9,31-diphenyl-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23,25,27(35),29(34),30,32-pentadecaene.

What is the SMILES notation for 15,18,25,28-tetrakis(2,6-dimethylphenyl)-9,31-diphenyl-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23,25,27(35),29(34),30,32-pentadecaene?

The canonical SMILES for 15,18,25,28-tetrakis(2,6-dimethylphenyl)-9,31-diphenyl-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23,25,27(35),29(34),30,32-pentadecaene is Cc1cccc(C)c1-c1cc2c3c(c1)N(c1c(C)cccc1C)c1cc(-c4ccccc4)ccc1B3c1cc3c(cc1O2)N(c1c(C)cccc1C)c1cc(-c2c(C)cccc2C)cc2c1B3c1ccc(-c3ccccc3)cc1O2.

What is the InChIKey of 15,18,25,28-tetrakis(2,6-dimethylphenyl)-9,31-diphenyl-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23,25,27(35),29(34),30,32-pentadecaene?

The InChIKey is QMXDZLKOZYYDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H58B2N2O2/c1-43-19-15-20-44(2)69(43)55-36-63-71-67(39-55)80-66-42-62-59(41-60(66)75(71)57-33-31-53(51-27-11-9-12-28-51)35-61(57)77(63)73-47(5)23-17-24-48(73)6)76-58-34-32-54(52-29-13-10-14-30-52)38-65(58)79-68-40-56(70-45(3)21-16-22-46(70)4)37-64(72(68)76)78(62)74-49(7)25-18-26-50(74)8/h9-42H,1-8H3.

What are the key properties of 15,18,25,28-tetrakis(2,6-dimethylphenyl)-9,31-diphenyl-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23,25,27(35),29(34),30,32-pentadecaene?

15,18,25,28-tetrakis(2,6-dimethylphenyl)-9,31-diphenyl-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23,25,27(35),29(34),30,32-pentadecaene has a molecular weight of 1028.91 g/mol, XLogP of 15.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15,18,25,28-tetrakis(2,6-dimethylphenyl)-9,31-diphenyl-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23,25,27(35),29(34),30,32-pentadecaene is sourced from PubChem (CID 176828365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).