(1R,28R)-2,29,57-trioxa-12,27,39,54-tetraza-9,55-diazonia-1,28-diboranuidahexadecacyclo[28.24.2.27,10.11,28.03,8.09,28.011,27.013,26.014,19.020,25.034,56.037,55.038,54.040,53.041,46.047,52]nonapentaconta-3,5,7,9,11,13(26),14,16,18,20,22,24,30,32,34(56),35,37(55),38,40(53),41,43,45,47,49,51,58-hexacosaene — IUPAC name, SMILES, InChIKey & properties

Name: (1R,28R)-2,29,57-trioxa-12,27,39,54-tetraza-9,55-diazonia-1,28-diboranuidahexadecacyclo[28.24.2.27,10.11,28.03,8.09,28.011,27.013,26.014,19.020,25.034,56.037,55.038,54.040,53.041,46.047,52]nonapentaconta-3,5,7,9,11,13(26),14,16,18,20,22,24,30,32,34(56),35,37(55),38,40(53),41,43,45,47,49,51,58-hexacosaene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (1R,28R)-2,29,57-trioxa-12,27,39,54-tetraza-9,55-diazonia-1,28-diboranuidahexadecacyclo[28.24.2.27,10.11,28.03,8.09,28.011,27.013,26.014,19.020,25.034,56.037,55.038,54.040,53.041,46.047,52]nonapentaconta-3,5,7,9,11,13(26),14,16,18,20,22,24,30,32,34(56),35,37(55),38,40(53),41,43,45,47,49,51,58-hexacosaene

(1R,28R)-2,29,57-trioxa-12,27,39,54-tetraza-9,55-diazonia-1,28-diboranuidahexadecacyclo[28.24.2.27,10.11,28.03,8.09,28.011,27.013,26.014,19.020,25.034,56.037,55.038,54.040,53.041,46.047,52]nonapentaconta-3,5,7,9,11,13(26),14,16,18,20,22,24,30,32,34(56),35,37(55),38,40(53),41,43,45,47,49,51,58-hexacosaene (PubChem CID 139041013) has the molecular formula C96H52B4N12O6 and a molecular weight of 1512.80 g/mol. Its IUPAC name is (1R,28R)-2,29,57-trioxa-12,27,39,54-tetraza-9,55-diazonia-1,28-diboranuidahexadecacyclo[28.24.2.27,10.11,28.03,8.09,28.011,27.013,26.014,19.020,25.034,56.037,55.038,54.040,53.041,46.047,52]nonapentaconta-3,5,7,9,11,13(26),14,16,18,20,22,24,30,32,34(56),35,37(55),38,40(53),41,43,45,47,49,51,58-hexacosaene.

Molecular Properties

Compound Name	(1R,28R)-2,29,57-trioxa-12,27,39,54-tetraza-9,55-diazonia-1,28-diboranuidahexadecacyclo[28.24.2.27,10.11,28.03,8.09,28.011,27.013,26.014,19.020,25.034,56.037,55.038,54.040,53.041,46.047,52]nonapentaconta-3,5,7,9,11,13(26),14,16,18,20,22,24,30,32,34(56),35,37(55),38,40(53),41,43,45,47,49,51,58-hexacosaene
PubChem CID	139041013
Molecular Formula	C96H52B4N12O6
Molecular Weight	1512.80 g/mol
Exact Mass	1512.45
IUPAC Name	(1R,28R)-2,29,57-trioxa-12,27,39,54-tetraza-9,55-diazonia-1,28-diboranuidahexadecacyclo[28.24.2.27,10.11,28.03,8.09,28.011,27.013,26.014,19.020,25.034,56.037,55.038,54.040,53.041,46.047,52]nonapentaconta-3,5,7,9,11,13(26),14,16,18,20,22,24,30,32,34(56),35,37(55),38,40(53),41,43,45,47,49,51,58-hexacosaene
SMILES	c1cc2c3c(c1)ccc1[n+]3[B@-]3(Oc4cccc5ccc6[n+](c45)[B@@-](O2)(O3)n2c-6nc3c4ccccc4c4ccccc4c32)n2c-1nc1c3ccccc3c3ccccc3c12.c1cc2c3c(c1)ccc1[n+]3[B@-]3(Oc4cccc5ccc6[n+](c45)[B@@-](O2)(O3)n2c-6nc3c4ccccc4c4ccccc4c32)n2c-1nc1c3ccccc3c3ccccc3c12
InChI	InChI=1S/2C48H26B2N6O3/c21-5-17-33-29(13-1)31-15-3-7-19-35(31)45-41(33)51-47-37-25-23-27-11-10-22-40-43(27)53(37)49(55(45)47)57-39-21-9-12-28-24-26-38-48-52-42-34-18-6-2-14-30(34)32-16-4-8-20-36(32)46(42)56(48)50(58-40,59-49)54(38)44(28)39/h21-26H/t2*49-,50-/m11/s1
InChIKey	KAGWKZPUSRWYLT-AMYOHLEISA-N
XLogP	18.01
TPSA	142.18 Å²
H-Bond Donors
H-Bond Acceptors	14
Rotatable Bonds
Heavy Atoms	118
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1512.80
LogP ≤ 5	18.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (1R,28R)-2,29,57-trioxa-12,27,39,54-tetraza-9,55-diazonia-1,28-diboranuidahexadecacyclo[28.24.2.27,10.11,28.03,8.09,28.011,27.013,26.014,19.020,25.034,56.037,55.038,54.040,53.041,46.047,52]nonapentaconta-3,5,7,9,11,13(26),14,16,18,20,22,24,30,32,34(56),35,37(55),38,40(53),41,43,45,47,49,51,58-hexacosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,28R)-2,29,57-trioxa-12,27,39,54-tetraza-9,55-diazonia-1,28-diboranuidahexadecacyclo[28.24.2.27,10.11,28.03,8.09,28.011,27.013,26.014,19.020,25.034,56.037,55.038,54.040,53.041,46.047,52]nonapentaconta-3,5,7,9,11,13(26),14,16,18,20,22,24,30,32,34(56),35,37(55),38,40(53),41,43,45,47,49,51,58-hexacosaene?

The IUPAC name of (1R,28R)-2,29,57-trioxa-12,27,39,54-tetraza-9,55-diazonia-1,28-diboranuidahexadecacyclo[28.24.2.27,10.11,28.03,8.09,28.011,27.013,26.014,19.020,25.034,56.037,55.038,54.040,53.041,46.047,52]nonapentaconta-3,5,7,9,11,13(26),14,16,18,20,22,24,30,32,34(56),35,37(55),38,40(53),41,43,45,47,49,51,58-hexacosaene (CID 139041013) is (1R,28R)-2,29,57-trioxa-12,27,39,54-tetraza-9,55-diazonia-1,28-diboranuidahexadecacyclo[28.24.2.27,10.11,28.03,8.09,28.011,27.013,26.014,19.020,25.034,56.037,55.038,54.040,53.041,46.047,52]nonapentaconta-3,5,7,9,11,13(26),14,16,18,20,22,24,30,32,34(56),35,37(55),38,40(53),41,43,45,47,49,51,58-hexacosaene.

What is the SMILES notation for (1R,28R)-2,29,57-trioxa-12,27,39,54-tetraza-9,55-diazonia-1,28-diboranuidahexadecacyclo[28.24.2.27,10.11,28.03,8.09,28.011,27.013,26.014,19.020,25.034,56.037,55.038,54.040,53.041,46.047,52]nonapentaconta-3,5,7,9,11,13(26),14,16,18,20,22,24,30,32,34(56),35,37(55),38,40(53),41,43,45,47,49,51,58-hexacosaene?

The canonical SMILES for (1R,28R)-2,29,57-trioxa-12,27,39,54-tetraza-9,55-diazonia-1,28-diboranuidahexadecacyclo[28.24.2.27,10.11,28.03,8.09,28.011,27.013,26.014,19.020,25.034,56.037,55.038,54.040,53.041,46.047,52]nonapentaconta-3,5,7,9,11,13(26),14,16,18,20,22,24,30,32,34(56),35,37(55),38,40(53),41,43,45,47,49,51,58-hexacosaene is c1cc2c3c(c1)ccc1[n+]3[B@-]3(Oc4cccc5ccc6[n+](c45)[B@@-](O2)(O3)n2c-6nc3c4ccccc4c4ccccc4c32)n2c-1nc1c3ccccc3c3ccccc3c12.c1cc2c3c(c1)ccc1[n+]3[B@-]3(Oc4cccc5ccc6[n+](c45)[B@@-](O2)(O3)n2c-6nc3c4ccccc4c4ccccc4c32)n2c-1nc1c3ccccc3c3ccccc3c12.

What is the InChIKey of (1R,28R)-2,29,57-trioxa-12,27,39,54-tetraza-9,55-diazonia-1,28-diboranuidahexadecacyclo[28.24.2.27,10.11,28.03,8.09,28.011,27.013,26.014,19.020,25.034,56.037,55.038,54.040,53.041,46.047,52]nonapentaconta-3,5,7,9,11,13(26),14,16,18,20,22,24,30,32,34(56),35,37(55),38,40(53),41,43,45,47,49,51,58-hexacosaene?

The InChIKey is KAGWKZPUSRWYLT-AMYOHLEISA-N. The full InChI is InChI=1S/2C48H26B2N6O3/c2*1-5-17-33-29(13-1)31-15-3-7-19-35(31)45-41(33)51-47-37-25-23-27-11-10-22-40-43(27)53(37)49(55(45)47)57-39-21-9-12-28-24-26-38-48-52-42-34-18-6-2-14-30(34)32-16-4-8-20-36(32)46(42)56(48)50(58-40,59-49)54(38)44(28)39/h2*1-26H/t2*49-,50-/m11/s1.

What are the key properties of (1R,28R)-2,29,57-trioxa-12,27,39,54-tetraza-9,55-diazonia-1,28-diboranuidahexadecacyclo[28.24.2.27,10.11,28.03,8.09,28.011,27.013,26.014,19.020,25.034,56.037,55.038,54.040,53.041,46.047,52]nonapentaconta-3,5,7,9,11,13(26),14,16,18,20,22,24,30,32,34(56),35,37(55),38,40(53),41,43,45,47,49,51,58-hexacosaene?

Where does this data come from?

All data for (1R,28R)-2,29,57-trioxa-12,27,39,54-tetraza-9,55-diazonia-1,28-diboranuidahexadecacyclo[28.24.2.27,10.11,28.03,8.09,28.011,27.013,26.014,19.020,25.034,56.037,55.038,54.040,53.041,46.047,52]nonapentaconta-3,5,7,9,11,13(26),14,16,18,20,22,24,30,32,34(56),35,37(55),38,40(53),41,43,45,47,49,51,58-hexacosaene is sourced from PubChem (CID 139041013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).