19,25,32,38-tetraphenyl-17,42-dioxa-5-thia-19,25,32,38-tetraza-1,9-diboratetradecacyclo[31.18.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,52.039,51.041,49.043,48.024,53]tripentaconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(53),26,30,33(52),34,36,39,41(49),43,45,47,50-docosaene

C68H40B2N4O2S — CID 162423841

About 19,25,32,38-tetraphenyl-17,42-dioxa-5-thia-19,25,32,38-tetraza-1,9-diboratetradecacyclo[31.18.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,52.039,51.041,49.043,48.024,53]tripentaconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(53),26,30,33(52),34,36,39,41(49),43,45,47,50-docosaene

19,25,32,38-tetraphenyl-17,42-dioxa-5-thia-19,25,32,38-tetraza-1,9-diboratetradecacyclo[31.18.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,52.039,51.041,49.043,48.024,53]tripentaconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(53),26,30,33(52),34,36,39,41(49),43,45,47,50-docosaene (PubChem CID 162423841) has the molecular formula C68H40B2N4O2S and a molecular weight of 998.79 g/mol. Its IUPAC name is 19,25,32,38-tetraphenyl-17,42-dioxa-5-thia-19,25,32,38-tetraza-1,9-diboratetradecacyclo[31.18.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,52.039,51.041,49.043,48.024,53]tripentaconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(53),26,30,33(52),34,36,39,41(49),43,45,47,50-docosaene.

Molecular Properties

• Compound Name: 19,25,32,38-tetraphenyl-17,42-dioxa-5-thia-19,25,32,38-tetraza-1,9-diboratetradecacyclo[31.18.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,52.039,51.041,49.043,48.024,53]tripentaconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(53),26,30,33(52),34,36,39,41(49),43,45,47,50-docosaene
• PubChem CID: 162423841
• Molecular Formula: C68H40B2N4O2S
• Molecular Weight: 998.79 g/mol
• Exact Mass: 998.31
• IUPAC Name: 19,25,32,38-tetraphenyl-17,42-dioxa-5-thia-19,25,32,38-tetraza-1,9-diboratetradecacyclo[31.18.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,52.039,51.041,49.043,48.024,53]tripentaconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(53),26,30,33(52),34,36,39,41(49),43,45,47,50-docosaene
• SMILES: c1ccc(N2c3cc4oc5ccccc5c4cc3B3c4cc5sc6cc7c(cc6c5cc4N(c4ccccc4)c4cccc2c43)N(c2ccccc2)c2cccc3c2B7c2c(oc4ccccc24)N3c2ccccc2)cc1
• InChI: InChI=1S/C68H40B2N4O2S/c1-5-19-41(20-6-1)71-53-29-17-30-54-66(53)69(50-35-47-45-27-13-15-33-60(45)75-62(47)40-59(50)73(54)43-23-9-3-10-24-43)51-38-63-48(36-57(51)71)49-37-58-52(39-64(49)77-63)70-65-46-28-14-16-34-61(46)76-68(65)74(44-25-11-4-12-26-44)56-32-18-31-55(67(56)70)72(58)42-21-7-2-8-22-42/h1-40H
• InChIKey: PTQYASWXBSABDP-UHFFFAOYSA-N
• XLogP: 14.87
• TPSA: 39.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.79
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19,25,32,38-tetraphenyl-17,42-dioxa-5-thia-19,25,32,38-tetraza-1,9-diboratetradecacyclo[31.18.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,52.039,51.041,49.043,48.024,53]tripentaconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(53),26,30,33(52),34,36,39,41(49),43,45,47,50-docosaene?

The IUPAC name of 19,25,32,38-tetraphenyl-17,42-dioxa-5-thia-19,25,32,38-tetraza-1,9-diboratetradecacyclo[31.18.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,52.039,51.041,49.043,48.024,53]tripentaconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(53),26,30,33(52),34,36,39,41(49),43,45,47,50-docosaene (CID 162423841) is 19,25,32,38-tetraphenyl-17,42-dioxa-5-thia-19,25,32,38-tetraza-1,9-diboratetradecacyclo[31.18.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,52.039,51.041,49.043,48.024,53]tripentaconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(53),26,30,33(52),34,36,39,41(49),43,45,47,50-docosaene.

What is the SMILES notation for 19,25,32,38-tetraphenyl-17,42-dioxa-5-thia-19,25,32,38-tetraza-1,9-diboratetradecacyclo[31.18.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,52.039,51.041,49.043,48.024,53]tripentaconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(53),26,30,33(52),34,36,39,41(49),43,45,47,50-docosaene?

The canonical SMILES for 19,25,32,38-tetraphenyl-17,42-dioxa-5-thia-19,25,32,38-tetraza-1,9-diboratetradecacyclo[31.18.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,52.039,51.041,49.043,48.024,53]tripentaconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(53),26,30,33(52),34,36,39,41(49),43,45,47,50-docosaene is c1ccc(N2c3cc4oc5ccccc5c4cc3B3c4cc5sc6cc7c(cc6c5cc4N(c4ccccc4)c4cccc2c43)N(c2ccccc2)c2cccc3c2B7c2c(oc4ccccc24)N3c2ccccc2)cc1.

What is the InChIKey of 19,25,32,38-tetraphenyl-17,42-dioxa-5-thia-19,25,32,38-tetraza-1,9-diboratetradecacyclo[31.18.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,52.039,51.041,49.043,48.024,53]tripentaconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(53),26,30,33(52),34,36,39,41(49),43,45,47,50-docosaene?

The InChIKey is PTQYASWXBSABDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H40B2N4O2S/c1-5-19-41(20-6-1)71-53-29-17-30-54-66(53)69(50-35-47-45-27-13-15-33-60(45)75-62(47)40-59(50)73(54)43-23-9-3-10-24-43)51-38-63-48(36-57(51)71)49-37-58-52(39-64(49)77-63)70-65-46-28-14-16-34-61(46)76-68(65)74(44-25-11-4-12-26-44)56-32-18-31-55(67(56)70)72(58)42-21-7-2-8-22-42/h1-40H.

What are the key properties of 19,25,32,38-tetraphenyl-17,42-dioxa-5-thia-19,25,32,38-tetraza-1,9-diboratetradecacyclo[31.18.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,52.039,51.041,49.043,48.024,53]tripentaconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(53),26,30,33(52),34,36,39,41(49),43,45,47,50-docosaene?

19,25,32,38-tetraphenyl-17,42-dioxa-5-thia-19,25,32,38-tetraza-1,9-diboratetradecacyclo[31.18.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,52.039,51.041,49.043,48.024,53]tripentaconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(53),26,30,33(52),34,36,39,41(49),43,45,47,50-docosaene has a molecular weight of 998.79 g/mol, XLogP of 14.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 19,25,32,38-tetraphenyl-17,42-dioxa-5-thia-19,25,32,38-tetraza-1,9-diboratetradecacyclo[31.18.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,52.039,51.041,49.043,48.024,53]tripentaconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(53),26,30,33(52),34,36,39,41(49),43,45,47,50-docosaene is sourced from PubChem (CID 162423841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).