21,35-di(phenoxazin-10-yl)-18,24,32,38-tetraphenyl-10,46-dioxa-28-thia-18,24,32,38-tetraza-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),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene

C88H52B2N6O4S — CID 164735469

About 21,35-di(phenoxazin-10-yl)-18,24,32,38-tetraphenyl-10,46-dioxa-28-thia-18,24,32,38-tetraza-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),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene

21,35-di(phenoxazin-10-yl)-18,24,32,38-tetraphenyl-10,46-dioxa-28-thia-18,24,32,38-tetraza-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),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene (PubChem CID 164735469) has the molecular formula C88H52B2N6O4S and a molecular weight of 1311.11 g/mol. Its IUPAC name is 21,35-di(phenoxazin-10-yl)-18,24,32,38-tetraphenyl-10,46-dioxa-28-thia-18,24,32,38-tetraza-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),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene.

Molecular Properties

• Compound Name: 21,35-di(phenoxazin-10-yl)-18,24,32,38-tetraphenyl-10,46-dioxa-28-thia-18,24,32,38-tetraza-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),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene
• PubChem CID: 164735469
• Molecular Formula: C88H52B2N6O4S
• Molecular Weight: 1311.11 g/mol
• Exact Mass: 1310.40
• IUPAC Name: 21,35-di(phenoxazin-10-yl)-18,24,32,38-tetraphenyl-10,46-dioxa-28-thia-18,24,32,38-tetraza-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),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene
• SMILES: c1ccc(N2c3cc4sc5cc6c(cc5c4cc3B3c4oc5ccccc5c4N(c4ccccc4)c4cc(N5c7ccccc7Oc7ccccc75)cc2c43)B2c3oc4ccccc4c3N(c3ccccc3)c3cc(N4c5ccccc5Oc5ccccc54)cc(c32)N6c2ccccc2)cc1
• InChI: InChI=1S/C88H52B2N6O4S/c1-5-25-53(26-6-1)91-69-51-81-61(49-63(69)89-83-71(91)45-57(93-65-35-15-21-41-77(65)97-78-42-22-16-36-66(78)93)47-73(83)95(55-29-9-3-10-30-55)85-59-33-13-19-39-75(59)99-87(85)89)62-50-64-70(52-82(62)101-81)92(54-27-7-2-8-28-54)72-46-58(94-67-37-17-23-43-79(67)98-80-44-24-18-38-68(80)94)48-74-84(72)90(64)88-86(60-34-14-20-40-76(60)100-88)96(74)56-31-11-4-12-32-56/h1-52H
• InChIKey: VWOADYPCICARID-UHFFFAOYSA-N
• XLogP: 20.86
• TPSA: 64.18 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.11
LogP ≤ 5	20.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21,35-di(phenoxazin-10-yl)-18,24,32,38-tetraphenyl-10,46-dioxa-28-thia-18,24,32,38-tetraza-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),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene?

The IUPAC name of 21,35-di(phenoxazin-10-yl)-18,24,32,38-tetraphenyl-10,46-dioxa-28-thia-18,24,32,38-tetraza-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),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene (CID 164735469) is 21,35-di(phenoxazin-10-yl)-18,24,32,38-tetraphenyl-10,46-dioxa-28-thia-18,24,32,38-tetraza-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),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene.

What is the SMILES notation for 21,35-di(phenoxazin-10-yl)-18,24,32,38-tetraphenyl-10,46-dioxa-28-thia-18,24,32,38-tetraza-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),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene?

The canonical SMILES for 21,35-di(phenoxazin-10-yl)-18,24,32,38-tetraphenyl-10,46-dioxa-28-thia-18,24,32,38-tetraza-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),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene is c1ccc(N2c3cc4sc5cc6c(cc5c4cc3B3c4oc5ccccc5c4N(c4ccccc4)c4cc(N5c7ccccc7Oc7ccccc75)cc2c43)B2c3oc4ccccc4c3N(c3ccccc3)c3cc(N4c5ccccc5Oc5ccccc54)cc(c32)N6c2ccccc2)cc1.

What is the InChIKey of 21,35-di(phenoxazin-10-yl)-18,24,32,38-tetraphenyl-10,46-dioxa-28-thia-18,24,32,38-tetraza-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),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene?

The InChIKey is VWOADYPCICARID-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H52B2N6O4S/c1-5-25-53(26-6-1)91-69-51-81-61(49-63(69)89-83-71(91)45-57(93-65-35-15-21-41-77(65)97-78-42-22-16-36-66(78)93)47-73(83)95(55-29-9-3-10-30-55)85-59-33-13-19-39-75(59)99-87(85)89)62-50-64-70(52-82(62)101-81)92(54-27-7-2-8-28-54)72-46-58(94-67-37-17-23-43-79(67)98-80-44-24-18-38-68(80)94)48-74-84(72)90(64)88-86(60-34-14-20-40-76(60)100-88)96(74)56-31-11-4-12-32-56/h1-52H.

What are the key properties of 21,35-di(phenoxazin-10-yl)-18,24,32,38-tetraphenyl-10,46-dioxa-28-thia-18,24,32,38-tetraza-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),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene?

21,35-di(phenoxazin-10-yl)-18,24,32,38-tetraphenyl-10,46-dioxa-28-thia-18,24,32,38-tetraza-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),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene has a molecular weight of 1311.11 g/mol, XLogP of 20.86, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 21,35-di(phenoxazin-10-yl)-18,24,32,38-tetraphenyl-10,46-dioxa-28-thia-18,24,32,38-tetraza-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),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene is sourced from PubChem (CID 164735469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).