25,32-bis(5-methylthiophen-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

C48H26N2OS2 — CID 58555340

IUPAC25,32-bis(5-methylthiophen-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
SMILESCc1ccc(-c2c3c(c(-c4ccc(C)s4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c57)c(=O)n2c3ccccc3nc62)s1
InChIInChI=1S/C48H26N2OS2/c1-23-11-21-37(52-23)43-25-7-3-4-8-26(25)44(38-22-12-24(2)53-38)46-32-18-14-28-30-16-20-34-42-33(47-49-35-9-5-6-10-36(35)50(47)48(34)51)19-15-29(40(30)42)27-13-17-31(45(43)46)41(32)39(27)28/h3-22H,1-2H3
InChIKeyFFUYALNNRSQEKB-UHFFFAOYSA-N
MW710.88 g/mol
LogP13.36
Rot. Bonds2

About 25,32-bis(5-methylthiophen-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-bis(5-methylthiophen-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 58555340) has the molecular formula C48H26N2OS2 and a molecular weight of 710.88 g/mol. Its IUPAC name is 25,32-bis(5-methylthiophen-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-bis(5-methylthiophen-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 CID58555340
Molecular FormulaC48H26N2OS2
Molecular Weight710.88 g/mol
Exact Mass710.15
IUPAC Name25,32-bis(5-methylthiophen-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
SMILESCc1ccc(-c2c3c(c(-c4ccc(C)s4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c57)c(=O)n2c3ccccc3nc62)s1
InChIInChI=1S/C48H26N2OS2/c1-23-11-21-37(52-23)43-25-7-3-4-8-26(25)44(38-22-12-24(2)53-38)46-32-18-14-28-30-16-20-34-42-33(47-49-35-9-5-6-10-36(35)50(47)48(34)51)19-15-29(40(30)42)27-13-17-31(45(43)46)41(32)39(27)28/h3-22H,1-2H3
InChIKeyFFUYALNNRSQEKB-UHFFFAOYSA-N
XLogP13.36
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.88
LogP ≤ 513.36
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-bis(5-methylthiophen-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-bis(5-methylthiophen-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-bis(5-methylthiophen-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 58555340) is 25,32-bis(5-methylthiophen-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-bis(5-methylthiophen-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-bis(5-methylthiophen-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 Cc1ccc(-c2c3c(c(-c4ccc(C)s4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c84)c57)c(=O)n2c3ccccc3nc62)s1.
What is the InChIKey of 25,32-bis(5-methylthiophen-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 FFUYALNNRSQEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N2OS2/c1-23-11-21-37(52-23)43-25-7-3-4-8-26(25)44(38-22-12-24(2)53-38)46-32-18-14-28-30-16-20-34-42-33(47-49-35-9-5-6-10-36(35)50(47)48(34)51)19-15-29(40(30)42)27-13-17-31(45(43)46)41(32)39(27)28/h3-22H,1-2H3.
What are the key properties of 25,32-bis(5-methylthiophen-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-bis(5-methylthiophen-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 710.88 g/mol, XLogP of 13.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 25,32-bis(5-methylthiophen-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 58555340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).