9,15,18,22,25,31-hexakis(2-phenylphenyl)-12,28-dioxa-18,22-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(35),24,26,29(34),30,32-pentadecaene

C102H66B2N2O2 — CID 169042379

About 9,15,18,22,25,31-hexakis(2-phenylphenyl)-12,28-dioxa-18,22-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(35),24,26,29(34),30,32-pentadecaene

9,15,18,22,25,31-hexakis(2-phenylphenyl)-12,28-dioxa-18,22-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(35),24,26,29(34),30,32-pentadecaene (PubChem CID 169042379) has the molecular formula C102H66B2N2O2 and a molecular weight of 1373.29 g/mol. Its IUPAC name is 9,15,18,22,25,31-hexakis(2-phenylphenyl)-12,28-dioxa-18,22-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(35),24,26,29(34),30,32-pentadecaene.

Molecular Properties

• Compound Name: 9,15,18,22,25,31-hexakis(2-phenylphenyl)-12,28-dioxa-18,22-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(35),24,26,29(34),30,32-pentadecaene
• PubChem CID: 169042379
• Molecular Formula: C102H66B2N2O2
• Molecular Weight: 1373.29 g/mol
• Exact Mass: 1372.53
• IUPAC Name: 9,15,18,22,25,31-hexakis(2-phenylphenyl)-12,28-dioxa-18,22-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(35),24,26,29(34),30,32-pentadecaene
• SMILES: c1ccc(-c2ccccc2-c2ccc3c(c2)Oc2cc(-c4ccccc4-c4ccccc4)cc4c2B3c2cc3c(cc2N4c2ccccc2-c2ccccc2)N(c2ccccc2-c2ccccc2)c2cc(-c4ccccc4-c4ccccc4)cc4c2B3c2ccc(-c3ccccc3-c3ccccc3)cc2O4)cc1
• InChI: InChI=1S/C102H66B2N2O2/c1-7-31-67(32-8-1)77-43-19-23-47-81(77)73-55-57-87-97(61-73)107-99-63-75(83-49-25-21-45-79(83)69-35-11-3-12-36-69)59-95-101(99)103(87)89-65-90-94(66-93(89)105(95)91-53-29-27-51-85(91)71-39-15-5-16-40-71)106(92-54-30-28-52-86(92)72-41-17-6-18-42-72)96-60-76(84-50-26-22-46-80(84)70-37-13-4-14-38-70)64-100-102(96)104(90)88-58-56-74(62-98(88)108-100)82-48-24-20-44-78(82)68-33-9-2-10-34-68/h1-66H
• InChIKey: QNFRDNBEBTWOLX-UHFFFAOYSA-N
• XLogP: 23.17
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1373.29
LogP ≤ 5	23.17
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 9,15,18,22,25,31-hexakis(2-phenylphenyl)-12,28-dioxa-18,22-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(35),24,26,29(34),30,32-pentadecaene?

The IUPAC name of 9,15,18,22,25,31-hexakis(2-phenylphenyl)-12,28-dioxa-18,22-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(35),24,26,29(34),30,32-pentadecaene (CID 169042379) is 9,15,18,22,25,31-hexakis(2-phenylphenyl)-12,28-dioxa-18,22-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(35),24,26,29(34),30,32-pentadecaene.

What is the SMILES notation for 9,15,18,22,25,31-hexakis(2-phenylphenyl)-12,28-dioxa-18,22-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(35),24,26,29(34),30,32-pentadecaene?

The canonical SMILES for 9,15,18,22,25,31-hexakis(2-phenylphenyl)-12,28-dioxa-18,22-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(35),24,26,29(34),30,32-pentadecaene is c1ccc(-c2ccccc2-c2ccc3c(c2)Oc2cc(-c4ccccc4-c4ccccc4)cc4c2B3c2cc3c(cc2N4c2ccccc2-c2ccccc2)N(c2ccccc2-c2ccccc2)c2cc(-c4ccccc4-c4ccccc4)cc4c2B3c2ccc(-c3ccccc3-c3ccccc3)cc2O4)cc1.

What is the InChIKey of 9,15,18,22,25,31-hexakis(2-phenylphenyl)-12,28-dioxa-18,22-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(35),24,26,29(34),30,32-pentadecaene?

The InChIKey is QNFRDNBEBTWOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H66B2N2O2/c1-7-31-67(32-8-1)77-43-19-23-47-81(77)73-55-57-87-97(61-73)107-99-63-75(83-49-25-21-45-79(83)69-35-11-3-12-36-69)59-95-101(99)103(87)89-65-90-94(66-93(89)105(95)91-53-29-27-51-85(91)71-39-15-5-16-40-71)106(92-54-30-28-52-86(92)72-41-17-6-18-42-72)96-60-76(84-50-26-22-46-80(84)70-37-13-4-14-38-70)64-100-102(96)104(90)88-58-56-74(62-98(88)108-100)82-48-24-20-44-78(82)68-33-9-2-10-34-68/h1-66H.

What are the key properties of 9,15,18,22,25,31-hexakis(2-phenylphenyl)-12,28-dioxa-18,22-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(35),24,26,29(34),30,32-pentadecaene?

9,15,18,22,25,31-hexakis(2-phenylphenyl)-12,28-dioxa-18,22-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(35),24,26,29(34),30,32-pentadecaene has a molecular weight of 1373.29 g/mol, XLogP of 23.17, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,15,18,22,25,31-hexakis(2-phenylphenyl)-12,28-dioxa-18,22-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(35),24,26,29(34),30,32-pentadecaene is sourced from PubChem (CID 169042379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).