25,32-dithiophen-2-yl-7,14-diazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,24,26,28,30,32,34(38),35,39-nonadecaen-15-one

C46H22N2OS2 — CID 58555356

IUPAC25,32-dithiophen-2-yl-7,14-diazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,24,26,28,30,32,34(38),35,39-nonadecaen-15-one
SMILESO=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3ccccc3n12)c64)-c1c-5c(-c2cccs2)c2ccccc2c1-c1cccs1
InChIInChI=1S/C46H22N2OS2/c49-46-32-20-16-28-26-14-18-30-39-29(43-41(35-11-5-21-50-35)23-7-1-2-8-24(23)42(44(30)43)36-12-6-22-51-36)17-13-25(37(26)39)27-15-19-31(40(32)38(27)28)45-47-33-9-3-4-10-34(33)48(45)46/h1-22H
InChIKeyKMTBWTSUQGGJGD-UHFFFAOYSA-N
MW682.83 g/mol
LogP12.75
Rot. Bonds2

About 25,32-dithiophen-2-yl-7,14-diazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,24,26,28,30,32,34(38),35,39-nonadecaen-15-one

25,32-dithiophen-2-yl-7,14-diazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,24,26,28,30,32,34(38),35,39-nonadecaen-15-one (PubChem CID 58555356) has the molecular formula C46H22N2OS2 and a molecular weight of 682.83 g/mol. Its IUPAC name is 25,32-dithiophen-2-yl-7,14-diazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,24,26,28,30,32,34(38),35,39-nonadecaen-15-one.

Molecular Properties

Compound Name25,32-dithiophen-2-yl-7,14-diazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,24,26,28,30,32,34(38),35,39-nonadecaen-15-one
PubChem CID58555356
Molecular FormulaC46H22N2OS2
Molecular Weight682.83 g/mol
Exact Mass682.12
IUPAC Name25,32-dithiophen-2-yl-7,14-diazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,24,26,28,30,32,34(38),35,39-nonadecaen-15-one
SMILESO=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3ccccc3n12)c64)-c1c-5c(-c2cccs2)c2ccccc2c1-c1cccs1
InChIInChI=1S/C46H22N2OS2/c49-46-32-20-16-28-26-14-18-30-39-29(43-41(35-11-5-21-50-35)23-7-1-2-8-24(23)42(44(30)43)36-12-6-22-51-36)17-13-25(37(26)39)27-15-19-31(40(32)38(27)28)45-47-33-9-3-4-10-34(33)48(45)46/h1-22H
InChIKeyKMTBWTSUQGGJGD-UHFFFAOYSA-N
XLogP12.75
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.83
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 25,32-dithiophen-2-yl-7,14-diazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,24,26,28,30,32,34(38),35,39-nonadecaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25,32-dithiophen-2-yl-7,14-diazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,24,26,28,30,32,34(38),35,39-nonadecaen-15-one?
The IUPAC name of 25,32-dithiophen-2-yl-7,14-diazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,24,26,28,30,32,34(38),35,39-nonadecaen-15-one (CID 58555356) is 25,32-dithiophen-2-yl-7,14-diazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,24,26,28,30,32,34(38),35,39-nonadecaen-15-one.
What is the SMILES notation for 25,32-dithiophen-2-yl-7,14-diazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,24,26,28,30,32,34(38),35,39-nonadecaen-15-one?
The canonical SMILES for 25,32-dithiophen-2-yl-7,14-diazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,24,26,28,30,32,34(38),35,39-nonadecaen-15-one is O=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3ccccc3n12)c64)-c1c-5c(-c2cccs2)c2ccccc2c1-c1cccs1.
What is the InChIKey of 25,32-dithiophen-2-yl-7,14-diazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,24,26,28,30,32,34(38),35,39-nonadecaen-15-one?
The InChIKey is KMTBWTSUQGGJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H22N2OS2/c49-46-32-20-16-28-26-14-18-30-39-29(43-41(35-11-5-21-50-35)23-7-1-2-8-24(23)42(44(30)43)36-12-6-22-51-36)17-13-25(37(26)39)27-15-19-31(40(32)38(27)28)45-47-33-9-3-4-10-34(33)48(45)46/h1-22H.
What are the key properties of 25,32-dithiophen-2-yl-7,14-diazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,24,26,28,30,32,34(38),35,39-nonadecaen-15-one?
25,32-dithiophen-2-yl-7,14-diazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,24,26,28,30,32,34(38),35,39-nonadecaen-15-one has a molecular weight of 682.83 g/mol, XLogP of 12.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 25,32-dithiophen-2-yl-7,14-diazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,24,26,28,30,32,34(38),35,39-nonadecaen-15-one is sourced from PubChem (CID 58555356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).