13,29,45-trithia-10,26,42-triazatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(48),2,4,6,8,11,14,16,18,20,22,24,27,30,32,34,36,38,40,43,46-henicosaene

C42H21N3S3 — CID 58420654

IUPAC13,29,45-trithia-10,26,42-triazatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(48),2,4,6,8,11,14,16,18,20,22,24,27,30,32,34,36,38,40,43,46-henicosaene
SMILESc1ccc2c(c1)[nH]c1c3sccc3c3c(c21)c1c2ccsc2c2[nH]c4ccccc4c2c1c1c2ccsc2c2[nH]c4ccccc4c2c31
InChIInChI=1S/C42H21N3S3/c1-4-10-25-19(7-1)31-34-28(22-13-16-46-40(22)37(31)43-25)35-30(24-15-18-48-42(24)39-32(35)20-8-2-6-12-27(20)45-39)36-29(34)23-14-17-47-41(23)38-33(36)21-9-3-5-11-26(21)44-38/h1-18,43-45H
InChIKeyOCRVJBJRCMPXSX-UHFFFAOYSA-N
MW663.85 g/mol
LogP13.69
Rot. Bonds

About 13,29,45-trithia-10,26,42-triazatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(48),2,4,6,8,11,14,16,18,20,22,24,27,30,32,34,36,38,40,43,46-henicosaene

13,29,45-trithia-10,26,42-triazatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(48),2,4,6,8,11,14,16,18,20,22,24,27,30,32,34,36,38,40,43,46-henicosaene (PubChem CID 58420654) has the molecular formula C42H21N3S3 and a molecular weight of 663.85 g/mol. Its IUPAC name is 13,29,45-trithia-10,26,42-triazatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(48),2,4,6,8,11,14,16,18,20,22,24,27,30,32,34,36,38,40,43,46-henicosaene.

Molecular Properties

Compound Name13,29,45-trithia-10,26,42-triazatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(48),2,4,6,8,11,14,16,18,20,22,24,27,30,32,34,36,38,40,43,46-henicosaene
PubChem CID58420654
Molecular FormulaC42H21N3S3
Molecular Weight663.85 g/mol
Exact Mass663.09
IUPAC Name13,29,45-trithia-10,26,42-triazatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(48),2,4,6,8,11,14,16,18,20,22,24,27,30,32,34,36,38,40,43,46-henicosaene
SMILESc1ccc2c(c1)[nH]c1c3sccc3c3c(c21)c1c2ccsc2c2[nH]c4ccccc4c2c1c1c2ccsc2c2[nH]c4ccccc4c2c31
InChIInChI=1S/C42H21N3S3/c1-4-10-25-19(7-1)31-34-28(22-13-16-46-40(22)37(31)43-25)35-30(24-15-18-48-42(24)39-32(35)20-8-2-6-12-27(20)45-39)36-29(34)23-14-17-47-41(23)38-33(36)21-9-3-5-11-26(21)44-38/h1-18,43-45H
InChIKeyOCRVJBJRCMPXSX-UHFFFAOYSA-N
XLogP13.69
TPSA47.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.85
LogP ≤ 513.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13,29,45-trithia-10,26,42-triazatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(48),2,4,6,8,11,14,16,18,20,22,24,27,30,32,34,36,38,40,43,46-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,29,45-trithia-10,26,42-triazatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(48),2,4,6,8,11,14,16,18,20,22,24,27,30,32,34,36,38,40,43,46-henicosaene?
The IUPAC name of 13,29,45-trithia-10,26,42-triazatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(48),2,4,6,8,11,14,16,18,20,22,24,27,30,32,34,36,38,40,43,46-henicosaene (CID 58420654) is 13,29,45-trithia-10,26,42-triazatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(48),2,4,6,8,11,14,16,18,20,22,24,27,30,32,34,36,38,40,43,46-henicosaene.
What is the SMILES notation for 13,29,45-trithia-10,26,42-triazatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(48),2,4,6,8,11,14,16,18,20,22,24,27,30,32,34,36,38,40,43,46-henicosaene?
The canonical SMILES for 13,29,45-trithia-10,26,42-triazatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(48),2,4,6,8,11,14,16,18,20,22,24,27,30,32,34,36,38,40,43,46-henicosaene is c1ccc2c(c1)[nH]c1c3sccc3c3c(c21)c1c2ccsc2c2[nH]c4ccccc4c2c1c1c2ccsc2c2[nH]c4ccccc4c2c31.
What is the InChIKey of 13,29,45-trithia-10,26,42-triazatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(48),2,4,6,8,11,14,16,18,20,22,24,27,30,32,34,36,38,40,43,46-henicosaene?
The InChIKey is OCRVJBJRCMPXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H21N3S3/c1-4-10-25-19(7-1)31-34-28(22-13-16-46-40(22)37(31)43-25)35-30(24-15-18-48-42(24)39-32(35)20-8-2-6-12-27(20)45-39)36-29(34)23-14-17-47-41(23)38-33(36)21-9-3-5-11-26(21)44-38/h1-18,43-45H.
What are the key properties of 13,29,45-trithia-10,26,42-triazatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(48),2,4,6,8,11,14,16,18,20,22,24,27,30,32,34,36,38,40,43,46-henicosaene?
13,29,45-trithia-10,26,42-triazatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(48),2,4,6,8,11,14,16,18,20,22,24,27,30,32,34,36,38,40,43,46-henicosaene has a molecular weight of 663.85 g/mol, XLogP of 13.69, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13,29,45-trithia-10,26,42-triazatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(48),2,4,6,8,11,14,16,18,20,22,24,27,30,32,34,36,38,40,43,46-henicosaene is sourced from PubChem (CID 58420654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).