21,43-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.015,20.039,59.041,53.042,50.044,49.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),15,17,19,25(61),26,28,31,35,37,39(59),41(53),42(50),44,46,48,51,54,56,58(60)-heptacosaene

C54H26B2N2O2S2 — CID 162485416

About 21,43-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.015,20.039,59.041,53.042,50.044,49.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),15,17,19,25(61),26,28,31,35,37,39(59),41(53),42(50),44,46,48,51,54,56,58(60)-heptacosaene

21,43-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.015,20.039,59.041,53.042,50.044,49.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),15,17,19,25(61),26,28,31,35,37,39(59),41(53),42(50),44,46,48,51,54,56,58(60)-heptacosaene (PubChem CID 162485416) has the molecular formula C54H26B2N2O2S2 and a molecular weight of 820.57 g/mol. Its IUPAC name is 21,43-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.015,20.039,59.041,53.042,50.044,49.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),15,17,19,25(61),26,28,31,35,37,39(59),41(53),42(50),44,46,48,51,54,56,58(60)-heptacosaene.

Molecular Properties

• Compound Name: 21,43-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.015,20.039,59.041,53.042,50.044,49.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),15,17,19,25(61),26,28,31,35,37,39(59),41(53),42(50),44,46,48,51,54,56,58(60)-heptacosaene
• PubChem CID: 162485416
• Molecular Formula: C54H26B2N2O2S2
• Molecular Weight: 820.57 g/mol
• Exact Mass: 820.16
• IUPAC Name: 21,43-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.015,20.039,59.041,53.042,50.044,49.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),15,17,19,25(61),26,28,31,35,37,39(59),41(53),42(50),44,46,48,51,54,56,58(60)-heptacosaene
• SMILES: c1cc2c3c(c1)-n1c4c(cccc4c4ccc5c6ccccc6oc5c41)B3c1cc3c(cc1S2)Sc1cccc2c1B3c1cccc3c4ccc5c6ccccc6oc5c4n-2c13
• InChI: InChI=1S/C54H26B2N2O2S2/c1-3-17-41-27(9-1)33-23-21-31-29-11-5-13-35-49(29)57(51(31)53(33)59-41)39-15-7-19-43-47(39)55(35)37-25-38-46(26-45(37)61-43)62-44-20-8-16-40-48(44)56(38)36-14-6-12-30-32-22-24-34-28-10-2-4-18-42(28)60-54(34)52(32)58(40)50(30)36/h1-26H
• InChIKey: SQWIGHOUTBTGCV-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 36.14 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.57
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21,43-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.015,20.039,59.041,53.042,50.044,49.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),15,17,19,25(61),26,28,31,35,37,39(59),41(53),42(50),44,46,48,51,54,56,58(60)-heptacosaene?

The IUPAC name of 21,43-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.015,20.039,59.041,53.042,50.044,49.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),15,17,19,25(61),26,28,31,35,37,39(59),41(53),42(50),44,46,48,51,54,56,58(60)-heptacosaene (CID 162485416) is 21,43-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.015,20.039,59.041,53.042,50.044,49.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),15,17,19,25(61),26,28,31,35,37,39(59),41(53),42(50),44,46,48,51,54,56,58(60)-heptacosaene.

What is the SMILES notation for 21,43-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.015,20.039,59.041,53.042,50.044,49.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),15,17,19,25(61),26,28,31,35,37,39(59),41(53),42(50),44,46,48,51,54,56,58(60)-heptacosaene?

The canonical SMILES for 21,43-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.015,20.039,59.041,53.042,50.044,49.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),15,17,19,25(61),26,28,31,35,37,39(59),41(53),42(50),44,46,48,51,54,56,58(60)-heptacosaene is c1cc2c3c(c1)-n1c4c(cccc4c4ccc5c6ccccc6oc5c41)B3c1cc3c(cc1S2)Sc1cccc2c1B3c1cccc3c4ccc5c6ccccc6oc5c4n-2c13.

What is the InChIKey of 21,43-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.015,20.039,59.041,53.042,50.044,49.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),15,17,19,25(61),26,28,31,35,37,39(59),41(53),42(50),44,46,48,51,54,56,58(60)-heptacosaene?

The InChIKey is SQWIGHOUTBTGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H26B2N2O2S2/c1-3-17-41-27(9-1)33-23-21-31-29-11-5-13-35-49(29)57(51(31)53(33)59-41)39-15-7-19-43-47(39)55(35)37-25-38-46(26-45(37)61-43)62-44-20-8-16-40-48(44)56(38)36-14-6-12-30-32-22-24-34-28-10-2-4-18-42(28)60-54(34)52(32)58(40)50(30)36/h1-26H.

What are the key properties of 21,43-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.015,20.039,59.041,53.042,50.044,49.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),15,17,19,25(61),26,28,31,35,37,39(59),41(53),42(50),44,46,48,51,54,56,58(60)-heptacosaene?

21,43-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.015,20.039,59.041,53.042,50.044,49.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),15,17,19,25(61),26,28,31,35,37,39(59),41(53),42(50),44,46,48,51,54,56,58(60)-heptacosaene has a molecular weight of 820.57 g/mol, XLogP of 10.27, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21,43-dioxa-30,34-dithia-24,40-diaza-1,5-diboraheptadecacyclo[33.23.1.15,25.16,10.140,54.02,33.04,31.011,23.014,22.015,20.039,59.041,53.042,50.044,49.024,62.029,61.058,60]dohexaconta-2(33),3,6(62),7,9,11(23),12,14(22),15,17,19,25(61),26,28,31,35,37,39(59),41(53),42(50),44,46,48,51,54,56,58(60)-heptacosaene is sourced from PubChem (CID 162485416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).