28-phenyl-18,38-dipyridin-3-yl-10,24,32,46-tetraoxa-18,28,38-triaza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19(49),20,22,25,30,33,35,37(48),39(47),40,42,44-icosaene

C56H31B2N5O4 — CID 164735595

About 28-phenyl-18,38-dipyridin-3-yl-10,24,32,46-tetraoxa-18,28,38-triaza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19(49),20,22,25,30,33,35,37(48),39(47),40,42,44-icosaene

28-phenyl-18,38-dipyridin-3-yl-10,24,32,46-tetraoxa-18,28,38-triaza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19(49),20,22,25,30,33,35,37(48),39(47),40,42,44-icosaene (PubChem CID 164735595) has the molecular formula C56H31B2N5O4 and a molecular weight of 859.52 g/mol. Its IUPAC name is 28-phenyl-18,38-dipyridin-3-yl-10,24,32,46-tetraoxa-18,28,38-triaza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19(49),20,22,25,30,33,35,37(48),39(47),40,42,44-icosaene.

Molecular Properties

• Compound Name: 28-phenyl-18,38-dipyridin-3-yl-10,24,32,46-tetraoxa-18,28,38-triaza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19(49),20,22,25,30,33,35,37(48),39(47),40,42,44-icosaene
• PubChem CID: 164735595
• Molecular Formula: C56H31B2N5O4
• Molecular Weight: 859.52 g/mol
• Exact Mass: 859.26
• IUPAC Name: 28-phenyl-18,38-dipyridin-3-yl-10,24,32,46-tetraoxa-18,28,38-triaza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19(49),20,22,25,30,33,35,37(48),39(47),40,42,44-icosaene
• SMILES: c1ccc(-n2c3cc4c(cc3c3cc5c(cc32)Oc2cccc3c2B5c2oc5ccccc5c2N3c2cccnc2)B2c3oc5ccccc5c3N(c3cccnc3)c3cccc(c32)O4)cc1
• InChI: InChI=1S/C56H31B2N5O4/c1-2-12-32(13-3-1)61-43-28-49-39(57-51-41(18-8-22-47(51)64-49)62(33-14-10-24-59-30-33)53-35-16-4-6-20-45(35)66-55(53)57)26-37(43)38-27-40-50(29-44(38)61)65-48-23-9-19-42-52(48)58(40)56-54(36-17-5-7-21-46(36)67-56)63(42)34-15-11-25-60-31-34/h1-31H
• InChIKey: JDAZWGNTQHODTN-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 81.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.52
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 28-phenyl-18,38-dipyridin-3-yl-10,24,32,46-tetraoxa-18,28,38-triaza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19(49),20,22,25,30,33,35,37(48),39(47),40,42,44-icosaene?

The IUPAC name of 28-phenyl-18,38-dipyridin-3-yl-10,24,32,46-tetraoxa-18,28,38-triaza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19(49),20,22,25,30,33,35,37(48),39(47),40,42,44-icosaene (CID 164735595) is 28-phenyl-18,38-dipyridin-3-yl-10,24,32,46-tetraoxa-18,28,38-triaza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19(49),20,22,25,30,33,35,37(48),39(47),40,42,44-icosaene.

What is the SMILES notation for 28-phenyl-18,38-dipyridin-3-yl-10,24,32,46-tetraoxa-18,28,38-triaza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19(49),20,22,25,30,33,35,37(48),39(47),40,42,44-icosaene?

The canonical SMILES for 28-phenyl-18,38-dipyridin-3-yl-10,24,32,46-tetraoxa-18,28,38-triaza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19(49),20,22,25,30,33,35,37(48),39(47),40,42,44-icosaene is c1ccc(-n2c3cc4c(cc3c3cc5c(cc32)Oc2cccc3c2B5c2oc5ccccc5c2N3c2cccnc2)B2c3oc5ccccc5c3N(c3cccnc3)c3cccc(c32)O4)cc1.

What is the InChIKey of 28-phenyl-18,38-dipyridin-3-yl-10,24,32,46-tetraoxa-18,28,38-triaza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19(49),20,22,25,30,33,35,37(48),39(47),40,42,44-icosaene?

The InChIKey is JDAZWGNTQHODTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H31B2N5O4/c1-2-12-32(13-3-1)61-43-28-49-39(57-51-41(18-8-22-47(51)64-49)62(33-14-10-24-59-30-33)53-35-16-4-6-20-45(35)66-55(53)57)26-37(43)38-27-40-50(29-44(38)61)65-48-23-9-19-42-52(48)58(40)56-54(36-17-5-7-21-46(36)67-56)63(42)34-15-11-25-60-31-34/h1-31H.

What are the key properties of 28-phenyl-18,38-dipyridin-3-yl-10,24,32,46-tetraoxa-18,28,38-triaza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19(49),20,22,25,30,33,35,37(48),39(47),40,42,44-icosaene?

28-phenyl-18,38-dipyridin-3-yl-10,24,32,46-tetraoxa-18,28,38-triaza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19(49),20,22,25,30,33,35,37(48),39(47),40,42,44-icosaene has a molecular weight of 859.52 g/mol, XLogP of 9.88, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 28-phenyl-18,38-dipyridin-3-yl-10,24,32,46-tetraoxa-18,28,38-triaza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19(49),20,22,25,30,33,35,37(48),39(47),40,42,44-icosaene is sourced from PubChem (CID 164735595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).