8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene

C36H26N2OSSe — CID 58339932

IUPAC8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene
SMILESCc1ccc(-n2c3cc(C)ccc3c3[se]c4cc5c6sc7cc(C)ccc7c6n(-c6ccc(C)o6)c5cc4c32)cc1
InChIInChI=1S/C36H26N2OSSe/c1-19-5-10-23(11-6-19)37-28-15-20(2)7-12-24(28)36-34(37)27-17-29-26(18-31(27)41-36)35-33(38(29)32-14-9-22(4)39-32)25-13-8-21(3)16-30(25)40-35/h5-18H,1-4H3
InChIKeyVHRNFUSSFIYGPE-UHFFFAOYSA-N
MW613.64 g/mol
LogP10.13
Rot. Bonds2

About 8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene

8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene (PubChem CID 58339932) has the molecular formula C36H26N2OSSe and a molecular weight of 613.64 g/mol. Its IUPAC name is 8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene.

Molecular Properties

Compound Name8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene
PubChem CID58339932
Molecular FormulaC36H26N2OSSe
Molecular Weight613.64 g/mol
Exact Mass614.09
IUPAC Name8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene
SMILESCc1ccc(-n2c3cc(C)ccc3c3[se]c4cc5c6sc7cc(C)ccc7c6n(-c6ccc(C)o6)c5cc4c32)cc1
InChIInChI=1S/C36H26N2OSSe/c1-19-5-10-23(11-6-19)37-28-15-20(2)7-12-24(28)36-34(37)27-17-29-26(18-31(27)41-36)35-33(38(29)32-14-9-22(4)39-32)25-13-8-21(3)16-30(25)40-35/h5-18H,1-4H3
InChIKeyVHRNFUSSFIYGPE-UHFFFAOYSA-N
XLogP10.13
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene?
The IUPAC name of 8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene (CID 58339932) is 8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene.
What is the SMILES notation for 8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene?
The canonical SMILES for 8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene is Cc1ccc(-n2c3cc(C)ccc3c3[se]c4cc5c6sc7cc(C)ccc7c6n(-c6ccc(C)o6)c5cc4c32)cc1.
What is the InChIKey of 8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene?
The InChIKey is VHRNFUSSFIYGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N2OSSe/c1-19-5-10-23(11-6-19)37-28-15-20(2)7-12-24(28)36-34(37)27-17-29-26(18-31(27)41-36)35-33(38(29)32-14-9-22(4)39-32)25-13-8-21(3)16-30(25)40-35/h5-18H,1-4H3.
What are the key properties of 8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene?
8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene has a molecular weight of 613.64 g/mol, XLogP of 10.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene is sourced from PubChem (CID 58339932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).