12,29,46-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.06,11.019,35.021,33.022,30.023,28.038,50.039,47.040,45]henpentaconta-1,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31,35,38(50),39(47),40,42,44,48-henicosaene-17,34,51-trione

C45H21N3O3S3 — CID 142384547

IUPAC12,29,46-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.06,11.019,35.021,33.022,30.023,28.038,50.039,47.040,45]henpentaconta-1,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31,35,38(50),39(47),40,42,44,48-henicosaene-17,34,51-trione
SMILESO=c1c2ccc3sc4ccccc4c3c2[nH]c2c1c1[nH]c3c(ccc4sc5ccccc5c43)c(=O)c1c1[nH]c3c(ccc4sc5ccccc5c43)c(=O)c21
InChIInChI=1S/C45H21N3O3S3/c49-43-22-13-16-28-31(19-7-1-4-10-25(19)52-28)37(22)46-40-34(43)41-36(45(51)24-15-18-30-33(39(24)47-41)21-9-3-6-12-27(21)54-30)42-35(40)44(50)23-14-17-29-32(38(23)48-42)20-8-2-5-11-26(20)53-29/h1-18H,(H,46,49)(H,47,51)(H,48,50)
InChIKeyHIFDQRWWMRSMJD-UHFFFAOYSA-N
MW747.88 g/mol
LogP11.77
Rot. Bonds

About 12,29,46-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.06,11.019,35.021,33.022,30.023,28.038,50.039,47.040,45]henpentaconta-1,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31,35,38(50),39(47),40,42,44,48-henicosaene-17,34,51-trione

12,29,46-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.06,11.019,35.021,33.022,30.023,28.038,50.039,47.040,45]henpentaconta-1,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31,35,38(50),39(47),40,42,44,48-henicosaene-17,34,51-trione (PubChem CID 142384547) has the molecular formula C45H21N3O3S3 and a molecular weight of 747.88 g/mol. Its IUPAC name is 12,29,46-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.06,11.019,35.021,33.022,30.023,28.038,50.039,47.040,45]henpentaconta-1,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31,35,38(50),39(47),40,42,44,48-henicosaene-17,34,51-trione.

Molecular Properties

Compound Name12,29,46-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.06,11.019,35.021,33.022,30.023,28.038,50.039,47.040,45]henpentaconta-1,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31,35,38(50),39(47),40,42,44,48-henicosaene-17,34,51-trione
PubChem CID142384547
Molecular FormulaC45H21N3O3S3
Molecular Weight747.88 g/mol
Exact Mass747.07
IUPAC Name12,29,46-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.06,11.019,35.021,33.022,30.023,28.038,50.039,47.040,45]henpentaconta-1,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31,35,38(50),39(47),40,42,44,48-henicosaene-17,34,51-trione
SMILESO=c1c2ccc3sc4ccccc4c3c2[nH]c2c1c1[nH]c3c(ccc4sc5ccccc5c43)c(=O)c1c1[nH]c3c(ccc4sc5ccccc5c43)c(=O)c21
InChIInChI=1S/C45H21N3O3S3/c49-43-22-13-16-28-31(19-7-1-4-10-25(19)52-28)37(22)46-40-34(43)41-36(45(51)24-15-18-30-33(39(24)47-41)21-9-3-6-12-27(21)54-30)42-35(40)44(50)23-14-17-29-32(38(23)48-42)20-8-2-5-11-26(20)53-29/h1-18H,(H,46,49)(H,47,51)(H,48,50)
InChIKeyHIFDQRWWMRSMJD-UHFFFAOYSA-N
XLogP11.77
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.88
LogP ≤ 511.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12,29,46-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.06,11.019,35.021,33.022,30.023,28.038,50.039,47.040,45]henpentaconta-1,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31,35,38(50),39(47),40,42,44,48-henicosaene-17,34,51-trione with MolForge

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Related Compounds

6,23,40-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.07,12.019,35.021,33.022,30.024,29.038,50.039,47.041,46]henpentaconta-1,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31,35,38(50),39(47),41,43,45,48-henicosaene-17,34,51-trione
CID 142384503
18,31,44-triazapentadecacyclo[30.27.0.02,30.03,19.04,17.07,16.09,14.020,29.022,27.033,42.035,40.043,59.045,58.046,55.048,53]nonapentaconta-1(59),2,4(17),5,7(16),9,11,13,19,22,24,26,29,32,35,37,39,42,45(58),46(55),48,50,52,56-tetracosaene-8,15,21,28,34,41,47,54-octone
CID 91809073
1,2-dibromothioxanthen-9-one
CID 154349910
boric acid;9-phenyl-12H-[1]benzothiolo[3,2-a]carbazole
CID 159474235
2-amino-1-methylthioxanthen-9-one
CID 10444372
1-chloro-2-hydroxythioxanthen-9-one
CID 54045357
1H-[1]benzothiolo[2,3-g]indazole
CID 166069972
12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione
CID 154600864
10-thiaheptacyclo[15.12.0.02,14.03,11.04,9.018,23.024,29]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20,22,24,26,28-tetradecaene
CID 13409695
1-(9-oxothioxanthen-1-yl)sulfinylthioxanthen-9-one
CID 69121433
11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaene
CID 126621727
9-oxothioxanthene-1,2-dicarboxylic acid
CID 19982995

Frequently Asked Questions

What is the IUPAC name of 12,29,46-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.06,11.019,35.021,33.022,30.023,28.038,50.039,47.040,45]henpentaconta-1,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31,35,38(50),39(47),40,42,44,48-henicosaene-17,34,51-trione?
The IUPAC name of 12,29,46-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.06,11.019,35.021,33.022,30.023,28.038,50.039,47.040,45]henpentaconta-1,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31,35,38(50),39(47),40,42,44,48-henicosaene-17,34,51-trione (CID 142384547) is 12,29,46-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.06,11.019,35.021,33.022,30.023,28.038,50.039,47.040,45]henpentaconta-1,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31,35,38(50),39(47),40,42,44,48-henicosaene-17,34,51-trione.
What is the SMILES notation for 12,29,46-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.06,11.019,35.021,33.022,30.023,28.038,50.039,47.040,45]henpentaconta-1,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31,35,38(50),39(47),40,42,44,48-henicosaene-17,34,51-trione?
The canonical SMILES for 12,29,46-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.06,11.019,35.021,33.022,30.023,28.038,50.039,47.040,45]henpentaconta-1,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31,35,38(50),39(47),40,42,44,48-henicosaene-17,34,51-trione is O=c1c2ccc3sc4ccccc4c3c2[nH]c2c1c1[nH]c3c(ccc4sc5ccccc5c43)c(=O)c1c1[nH]c3c(ccc4sc5ccccc5c43)c(=O)c21.
What is the InChIKey of 12,29,46-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.06,11.019,35.021,33.022,30.023,28.038,50.039,47.040,45]henpentaconta-1,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31,35,38(50),39(47),40,42,44,48-henicosaene-17,34,51-trione?
The InChIKey is HIFDQRWWMRSMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H21N3O3S3/c49-43-22-13-16-28-31(19-7-1-4-10-25(19)52-28)37(22)46-40-34(43)41-36(45(51)24-15-18-30-33(39(24)47-41)21-9-3-6-12-27(21)54-30)42-35(40)44(50)23-14-17-29-32(38(23)48-42)20-8-2-5-11-26(20)53-29/h1-18H,(H,46,49)(H,47,51)(H,48,50).
What are the key properties of 12,29,46-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.06,11.019,35.021,33.022,30.023,28.038,50.039,47.040,45]henpentaconta-1,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31,35,38(50),39(47),40,42,44,48-henicosaene-17,34,51-trione?
12,29,46-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.06,11.019,35.021,33.022,30.023,28.038,50.039,47.040,45]henpentaconta-1,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31,35,38(50),39(47),40,42,44,48-henicosaene-17,34,51-trione has a molecular weight of 747.88 g/mol, XLogP of 11.77, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,29,46-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.06,11.019,35.021,33.022,30.023,28.038,50.039,47.040,45]henpentaconta-1,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31,35,38(50),39(47),40,42,44,48-henicosaene-17,34,51-trione is sourced from PubChem (CID 142384547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).