16,16,17,17,49,49,50,50-octamethyl-30,36-diphenyl-4,26,40,62-tetraoxa-30,36-diaza-1,11,55-triboraheptadecacyclo[33.29.1.13,11.139,55.02,29.05,10.012,25.015,24.018,23.031,65.037,64.041,54.042,51.043,48.056,61.027,67.063,66]heptahexaconta-2,5,7,9,12(25),13,15(24),18,20,22,27(67),28,31(65),32,34,37,39(66),41(54),42(51),43,45,47,52,56,58,60,63-heptacosaene

C78H59B3N2O4 — CID 169037782

About 16,16,17,17,49,49,50,50-octamethyl-30,36-diphenyl-4,26,40,62-tetraoxa-30,36-diaza-1,11,55-triboraheptadecacyclo[33.29.1.13,11.139,55.02,29.05,10.012,25.015,24.018,23.031,65.037,64.041,54.042,51.043,48.056,61.027,67.063,66]heptahexaconta-2,5,7,9,12(25),13,15(24),18,20,22,27(67),28,31(65),32,34,37,39(66),41(54),42(51),43,45,47,52,56,58,60,63-heptacosaene

16,16,17,17,49,49,50,50-octamethyl-30,36-diphenyl-4,26,40,62-tetraoxa-30,36-diaza-1,11,55-triboraheptadecacyclo[33.29.1.13,11.139,55.02,29.05,10.012,25.015,24.018,23.031,65.037,64.041,54.042,51.043,48.056,61.027,67.063,66]heptahexaconta-2,5,7,9,12(25),13,15(24),18,20,22,27(67),28,31(65),32,34,37,39(66),41(54),42(51),43,45,47,52,56,58,60,63-heptacosaene (PubChem CID 169037782) has the molecular formula C78H59B3N2O4 and a molecular weight of 1120.78 g/mol. Its IUPAC name is 16,16,17,17,49,49,50,50-octamethyl-30,36-diphenyl-4,26,40,62-tetraoxa-30,36-diaza-1,11,55-triboraheptadecacyclo[33.29.1.13,11.139,55.02,29.05,10.012,25.015,24.018,23.031,65.037,64.041,54.042,51.043,48.056,61.027,67.063,66]heptahexaconta-2,5,7,9,12(25),13,15(24),18,20,22,27(67),28,31(65),32,34,37,39(66),41(54),42(51),43,45,47,52,56,58,60,63-heptacosaene.

Molecular Properties

• Compound Name: 16,16,17,17,49,49,50,50-octamethyl-30,36-diphenyl-4,26,40,62-tetraoxa-30,36-diaza-1,11,55-triboraheptadecacyclo[33.29.1.13,11.139,55.02,29.05,10.012,25.015,24.018,23.031,65.037,64.041,54.042,51.043,48.056,61.027,67.063,66]heptahexaconta-2,5,7,9,12(25),13,15(24),18,20,22,27(67),28,31(65),32,34,37,39(66),41(54),42(51),43,45,47,52,56,58,60,63-heptacosaene
• PubChem CID: 169037782
• Molecular Formula: C78H59B3N2O4
• Molecular Weight: 1120.78 g/mol
• Exact Mass: 1120.48
• IUPAC Name: 16,16,17,17,49,49,50,50-octamethyl-30,36-diphenyl-4,26,40,62-tetraoxa-30,36-diaza-1,11,55-triboraheptadecacyclo[33.29.1.13,11.139,55.02,29.05,10.012,25.015,24.018,23.031,65.037,64.041,54.042,51.043,48.056,61.027,67.063,66]heptahexaconta-2,5,7,9,12(25),13,15(24),18,20,22,27(67),28,31(65),32,34,37,39(66),41(54),42(51),43,45,47,52,56,58,60,63-heptacosaene
• SMILES: CC1(C)c2ccccc2-c2c(ccc3c2Oc2cc4c(c5c2B3c2ccccc2O5)B2c3c(cccc3N(c3ccccc3)c3cc5c6c(c32)Oc2ccccc2B6c2ccc3c(c2O5)-c2ccccc2C(C)(C)C3(C)C)N4c2ccccc2)C1(C)C
• InChI: InChI=1S/C78H59B3N2O4/c1-75(2)48-30-17-15-28-46(48)64-50(77(75,5)6)38-40-54-71(64)86-62-42-58-67(73-69(62)79(54)52-32-19-21-36-60(52)84-73)81-66-56(82(58)44-24-11-9-12-25-44)34-23-35-57(66)83(45-26-13-10-14-27-45)59-43-63-70-74(68(59)81)85-61-37-22-20-33-53(61)80(70)55-41-39-51-65(72(55)87-63)47-29-16-18-31-49(47)76(3,4)78(51,7)8/h9-43H,1-8H3
• InChIKey: HIJKZZYJFAZEJA-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.78
LogP ≤ 5	13.70
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 16,16,17,17,49,49,50,50-octamethyl-30,36-diphenyl-4,26,40,62-tetraoxa-30,36-diaza-1,11,55-triboraheptadecacyclo[33.29.1.13,11.139,55.02,29.05,10.012,25.015,24.018,23.031,65.037,64.041,54.042,51.043,48.056,61.027,67.063,66]heptahexaconta-2,5,7,9,12(25),13,15(24),18,20,22,27(67),28,31(65),32,34,37,39(66),41(54),42(51),43,45,47,52,56,58,60,63-heptacosaene?

The IUPAC name of 16,16,17,17,49,49,50,50-octamethyl-30,36-diphenyl-4,26,40,62-tetraoxa-30,36-diaza-1,11,55-triboraheptadecacyclo[33.29.1.13,11.139,55.02,29.05,10.012,25.015,24.018,23.031,65.037,64.041,54.042,51.043,48.056,61.027,67.063,66]heptahexaconta-2,5,7,9,12(25),13,15(24),18,20,22,27(67),28,31(65),32,34,37,39(66),41(54),42(51),43,45,47,52,56,58,60,63-heptacosaene (CID 169037782) is 16,16,17,17,49,49,50,50-octamethyl-30,36-diphenyl-4,26,40,62-tetraoxa-30,36-diaza-1,11,55-triboraheptadecacyclo[33.29.1.13,11.139,55.02,29.05,10.012,25.015,24.018,23.031,65.037,64.041,54.042,51.043,48.056,61.027,67.063,66]heptahexaconta-2,5,7,9,12(25),13,15(24),18,20,22,27(67),28,31(65),32,34,37,39(66),41(54),42(51),43,45,47,52,56,58,60,63-heptacosaene.

What is the SMILES notation for 16,16,17,17,49,49,50,50-octamethyl-30,36-diphenyl-4,26,40,62-tetraoxa-30,36-diaza-1,11,55-triboraheptadecacyclo[33.29.1.13,11.139,55.02,29.05,10.012,25.015,24.018,23.031,65.037,64.041,54.042,51.043,48.056,61.027,67.063,66]heptahexaconta-2,5,7,9,12(25),13,15(24),18,20,22,27(67),28,31(65),32,34,37,39(66),41(54),42(51),43,45,47,52,56,58,60,63-heptacosaene?

The canonical SMILES for 16,16,17,17,49,49,50,50-octamethyl-30,36-diphenyl-4,26,40,62-tetraoxa-30,36-diaza-1,11,55-triboraheptadecacyclo[33.29.1.13,11.139,55.02,29.05,10.012,25.015,24.018,23.031,65.037,64.041,54.042,51.043,48.056,61.027,67.063,66]heptahexaconta-2,5,7,9,12(25),13,15(24),18,20,22,27(67),28,31(65),32,34,37,39(66),41(54),42(51),43,45,47,52,56,58,60,63-heptacosaene is CC1(C)c2ccccc2-c2c(ccc3c2Oc2cc4c(c5c2B3c2ccccc2O5)B2c3c(cccc3N(c3ccccc3)c3cc5c6c(c32)Oc2ccccc2B6c2ccc3c(c2O5)-c2ccccc2C(C)(C)C3(C)C)N4c2ccccc2)C1(C)C.

What is the InChIKey of 16,16,17,17,49,49,50,50-octamethyl-30,36-diphenyl-4,26,40,62-tetraoxa-30,36-diaza-1,11,55-triboraheptadecacyclo[33.29.1.13,11.139,55.02,29.05,10.012,25.015,24.018,23.031,65.037,64.041,54.042,51.043,48.056,61.027,67.063,66]heptahexaconta-2,5,7,9,12(25),13,15(24),18,20,22,27(67),28,31(65),32,34,37,39(66),41(54),42(51),43,45,47,52,56,58,60,63-heptacosaene?

The InChIKey is HIJKZZYJFAZEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H59B3N2O4/c1-75(2)48-30-17-15-28-46(48)64-50(77(75,5)6)38-40-54-71(64)86-62-42-58-67(73-69(62)79(54)52-32-19-21-36-60(52)84-73)81-66-56(82(58)44-24-11-9-12-25-44)34-23-35-57(66)83(45-26-13-10-14-27-45)59-43-63-70-74(68(59)81)85-61-37-22-20-33-53(61)80(70)55-41-39-51-65(72(55)87-63)47-29-16-18-31-49(47)76(3,4)78(51,7)8/h9-43H,1-8H3.

What are the key properties of 16,16,17,17,49,49,50,50-octamethyl-30,36-diphenyl-4,26,40,62-tetraoxa-30,36-diaza-1,11,55-triboraheptadecacyclo[33.29.1.13,11.139,55.02,29.05,10.012,25.015,24.018,23.031,65.037,64.041,54.042,51.043,48.056,61.027,67.063,66]heptahexaconta-2,5,7,9,12(25),13,15(24),18,20,22,27(67),28,31(65),32,34,37,39(66),41(54),42(51),43,45,47,52,56,58,60,63-heptacosaene?

16,16,17,17,49,49,50,50-octamethyl-30,36-diphenyl-4,26,40,62-tetraoxa-30,36-diaza-1,11,55-triboraheptadecacyclo[33.29.1.13,11.139,55.02,29.05,10.012,25.015,24.018,23.031,65.037,64.041,54.042,51.043,48.056,61.027,67.063,66]heptahexaconta-2,5,7,9,12(25),13,15(24),18,20,22,27(67),28,31(65),32,34,37,39(66),41(54),42(51),43,45,47,52,56,58,60,63-heptacosaene has a molecular weight of 1120.78 g/mol, XLogP of 13.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16,16,17,17,49,49,50,50-octamethyl-30,36-diphenyl-4,26,40,62-tetraoxa-30,36-diaza-1,11,55-triboraheptadecacyclo[33.29.1.13,11.139,55.02,29.05,10.012,25.015,24.018,23.031,65.037,64.041,54.042,51.043,48.056,61.027,67.063,66]heptahexaconta-2,5,7,9,12(25),13,15(24),18,20,22,27(67),28,31(65),32,34,37,39(66),41(54),42(51),43,45,47,52,56,58,60,63-heptacosaene is sourced from PubChem (CID 169037782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).