42-thia-7,17,26-triazaundecacyclo[35.3.1.12,6.13,40.127,31.132,36.07,15.08,13.014,19.018,26.020,25]pentatetraconta-1(40),2,4,6(45),8,10,12,14(19),15,17,20,22,24,27,29,31(44),32(43),33,35,37(41),38-henicosaene

C41H23N3S — CID 129292283

IUPAC42-thia-7,17,26-triazaundecacyclo[35.3.1.12,6.13,40.127,31.132,36.07,15.08,13.014,19.018,26.020,25]pentatetraconta-1(40),2,4,6(45),8,10,12,14(19),15,17,20,22,24,27,29,31(44),32(43),33,35,37(41),38-henicosaene
SMILESc1cc2cc(c1)c1cccc(c1)n1c3ccccc3c3c4c5ccccc5n(c5ccc6sc7ccc2cc7c6c5)c4cnc31
InChIInChI=1S/C41H23N3S/c1-3-13-34-30(11-1)39-36-23-42-41-40(39)31-12-2-4-14-35(31)44(41)28-10-6-9-26(20-28)24-7-5-8-25(19-24)27-15-17-37-32(21-27)33-22-29(43(34)36)16-18-38(33)45-37/h1-23H
InChIKeyBOEVCQWMKUVQJB-UHFFFAOYSA-N
MW589.72 g/mol
LogP11.44
Rot. Bonds

About 42-thia-7,17,26-triazaundecacyclo[35.3.1.12,6.13,40.127,31.132,36.07,15.08,13.014,19.018,26.020,25]pentatetraconta-1(40),2,4,6(45),8,10,12,14(19),15,17,20,22,24,27,29,31(44),32(43),33,35,37(41),38-henicosaene

42-thia-7,17,26-triazaundecacyclo[35.3.1.12,6.13,40.127,31.132,36.07,15.08,13.014,19.018,26.020,25]pentatetraconta-1(40),2,4,6(45),8,10,12,14(19),15,17,20,22,24,27,29,31(44),32(43),33,35,37(41),38-henicosaene (PubChem CID 129292283) has the molecular formula C41H23N3S and a molecular weight of 589.72 g/mol. Its IUPAC name is 42-thia-7,17,26-triazaundecacyclo[35.3.1.12,6.13,40.127,31.132,36.07,15.08,13.014,19.018,26.020,25]pentatetraconta-1(40),2,4,6(45),8,10,12,14(19),15,17,20,22,24,27,29,31(44),32(43),33,35,37(41),38-henicosaene.

Molecular Properties

Compound Name42-thia-7,17,26-triazaundecacyclo[35.3.1.12,6.13,40.127,31.132,36.07,15.08,13.014,19.018,26.020,25]pentatetraconta-1(40),2,4,6(45),8,10,12,14(19),15,17,20,22,24,27,29,31(44),32(43),33,35,37(41),38-henicosaene
PubChem CID129292283
Molecular FormulaC41H23N3S
Molecular Weight589.72 g/mol
Exact Mass589.16
IUPAC Name42-thia-7,17,26-triazaundecacyclo[35.3.1.12,6.13,40.127,31.132,36.07,15.08,13.014,19.018,26.020,25]pentatetraconta-1(40),2,4,6(45),8,10,12,14(19),15,17,20,22,24,27,29,31(44),32(43),33,35,37(41),38-henicosaene
SMILESc1cc2cc(c1)c1cccc(c1)n1c3ccccc3c3c4c5ccccc5n(c5ccc6sc7ccc2cc7c6c5)c4cnc31
InChIInChI=1S/C41H23N3S/c1-3-13-34-30(11-1)39-36-23-42-41-40(39)31-12-2-4-14-35(31)44(41)28-10-6-9-26(20-28)24-7-5-8-25(19-24)27-15-17-37-32(21-27)33-22-29(43(34)36)16-18-38(33)45-37/h1-23H
InChIKeyBOEVCQWMKUVQJB-UHFFFAOYSA-N
XLogP11.44
TPSA21.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.72
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 42-thia-7,17,26-triazaundecacyclo[35.3.1.12,6.13,40.127,31.132,36.07,15.08,13.014,19.018,26.020,25]pentatetraconta-1(40),2,4,6(45),8,10,12,14(19),15,17,20,22,24,27,29,31(44),32(43),33,35,37(41),38-henicosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 42-thia-7,17,26-triazaundecacyclo[35.3.1.12,6.13,40.127,31.132,36.07,15.08,13.014,19.018,26.020,25]pentatetraconta-1(40),2,4,6(45),8,10,12,14(19),15,17,20,22,24,27,29,31(44),32(43),33,35,37(41),38-henicosaene?
The IUPAC name of 42-thia-7,17,26-triazaundecacyclo[35.3.1.12,6.13,40.127,31.132,36.07,15.08,13.014,19.018,26.020,25]pentatetraconta-1(40),2,4,6(45),8,10,12,14(19),15,17,20,22,24,27,29,31(44),32(43),33,35,37(41),38-henicosaene (CID 129292283) is 42-thia-7,17,26-triazaundecacyclo[35.3.1.12,6.13,40.127,31.132,36.07,15.08,13.014,19.018,26.020,25]pentatetraconta-1(40),2,4,6(45),8,10,12,14(19),15,17,20,22,24,27,29,31(44),32(43),33,35,37(41),38-henicosaene.
What is the SMILES notation for 42-thia-7,17,26-triazaundecacyclo[35.3.1.12,6.13,40.127,31.132,36.07,15.08,13.014,19.018,26.020,25]pentatetraconta-1(40),2,4,6(45),8,10,12,14(19),15,17,20,22,24,27,29,31(44),32(43),33,35,37(41),38-henicosaene?
The canonical SMILES for 42-thia-7,17,26-triazaundecacyclo[35.3.1.12,6.13,40.127,31.132,36.07,15.08,13.014,19.018,26.020,25]pentatetraconta-1(40),2,4,6(45),8,10,12,14(19),15,17,20,22,24,27,29,31(44),32(43),33,35,37(41),38-henicosaene is c1cc2cc(c1)c1cccc(c1)n1c3ccccc3c3c4c5ccccc5n(c5ccc6sc7ccc2cc7c6c5)c4cnc31.
What is the InChIKey of 42-thia-7,17,26-triazaundecacyclo[35.3.1.12,6.13,40.127,31.132,36.07,15.08,13.014,19.018,26.020,25]pentatetraconta-1(40),2,4,6(45),8,10,12,14(19),15,17,20,22,24,27,29,31(44),32(43),33,35,37(41),38-henicosaene?
The InChIKey is BOEVCQWMKUVQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N3S/c1-3-13-34-30(11-1)39-36-23-42-41-40(39)31-12-2-4-14-35(31)44(41)28-10-6-9-26(20-28)24-7-5-8-25(19-24)27-15-17-37-32(21-27)33-22-29(43(34)36)16-18-38(33)45-37/h1-23H.
What are the key properties of 42-thia-7,17,26-triazaundecacyclo[35.3.1.12,6.13,40.127,31.132,36.07,15.08,13.014,19.018,26.020,25]pentatetraconta-1(40),2,4,6(45),8,10,12,14(19),15,17,20,22,24,27,29,31(44),32(43),33,35,37(41),38-henicosaene?
42-thia-7,17,26-triazaundecacyclo[35.3.1.12,6.13,40.127,31.132,36.07,15.08,13.014,19.018,26.020,25]pentatetraconta-1(40),2,4,6(45),8,10,12,14(19),15,17,20,22,24,27,29,31(44),32(43),33,35,37(41),38-henicosaene has a molecular weight of 589.72 g/mol, XLogP of 11.44, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 42-thia-7,17,26-triazaundecacyclo[35.3.1.12,6.13,40.127,31.132,36.07,15.08,13.014,19.018,26.020,25]pentatetraconta-1(40),2,4,6(45),8,10,12,14(19),15,17,20,22,24,27,29,31(44),32(43),33,35,37(41),38-henicosaene is sourced from PubChem (CID 129292283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).