18,28,38-trimethyl-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene — IUPAC name, SMILES, InChIKey & properties

Name: 18,28,38-trimethyl-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 18,28,38-trimethyl-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene

18,28,38-trimethyl-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene (PubChem CID 162713954) has the molecular formula C49H28B3NO5S2 and a molecular weight of 807.34 g/mol. Its IUPAC name is 18,28,38-trimethyl-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene.

Molecular Properties

Compound Name	18,28,38-trimethyl-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
PubChem CID	162713954
Molecular Formula	C49H28B3NO5S2
Molecular Weight	807.34 g/mol
Exact Mass	807.17
IUPAC Name	18,28,38-trimethyl-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
SMILES	Cc1cc2c3c(c1)Oc1c(sc4ccccc14)B3c1cc3c(cc1N2)Oc1cc(C)cc2c1B3c1cc3c(cc1O2)Oc1cc(C)cc2c1B3c1sc3ccccc3c1O2
InChI	InChI=1S/C49H28B3NO5S2/c1-22-12-32-43-36(13-22)57-46-25-8-4-6-10-41(25)59-48(46)51(43)27-18-28-33(20-31(27)53-32)54-37-14-23(2)15-38-44(37)50(28)29-19-30-35(21-34(29)55-38)56-39-16-24(3)17-40-45(39)52(30)49-47(58-40)26-9-5-7-11-42(26)60-49/h4-21,53H,1-3H3
InChIKey	MVKCTYMACZCVNP-UHFFFAOYSA-N
XLogP	7.18
TPSA	58.18 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.34
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Analyze 18,28,38-trimethyl-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 18,28,38-trimethyl-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?

The IUPAC name of 18,28,38-trimethyl-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene (CID 162713954) is 18,28,38-trimethyl-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene.

What is the SMILES notation for 18,28,38-trimethyl-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?

The canonical SMILES for 18,28,38-trimethyl-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene is Cc1cc2c3c(c1)Oc1c(sc4ccccc14)B3c1cc3c(cc1N2)Oc1cc(C)cc2c1B3c1cc3c(cc1O2)Oc1cc(C)cc2c1B3c1sc3ccccc3c1O2.

What is the InChIKey of 18,28,38-trimethyl-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?

The InChIKey is MVKCTYMACZCVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28B3NO5S2/c1-22-12-32-43-36(13-22)57-46-25-8-4-6-10-41(25)59-48(46)51(43)27-18-28-33(20-31(27)53-32)54-37-14-23(2)15-38-44(37)50(28)29-19-30-35(21-34(29)55-38)56-39-16-24(3)17-40-45(39)52(30)49-47(58-40)26-9-5-7-11-42(26)60-49/h4-21,53H,1-3H3.

What are the key properties of 18,28,38-trimethyl-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene?

Where does this data come from?

All data for 18,28,38-trimethyl-15,21,25,31,41-pentaoxa-7,49-dithia-35-aza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16,18,20(57),23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene is sourced from PubChem (CID 162713954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).