9,24-dimethyl-12,27-bis(4-methylphenyl)-23-oxa-8,15,30-trithia-5-selena-12-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene

C40H27NOS3Se — CID 58340084

IUPAC9,24-dimethyl-12,27-bis(4-methylphenyl)-23-oxa-8,15,30-trithia-5-selena-12-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene
SMILESCc1ccc(C2C3=C(Cc4c3sc3cc5c(cc43)sc3c5[se]c4c5sc(C)cc5n(-c5ccc(C)cc5)c34)c3oc(C)cc32)cc1
InChIInChI=1S/C40H27NOS3Se/c1-18-5-9-22(10-6-18)32-27-13-20(3)42-35(27)28-15-25-24-16-31-26(17-30(24)44-36(25)33(28)32)39-38(45-31)34-40(46-39)37-29(14-21(4)43-37)41(34)23-11-7-19(2)8-12-23/h5-14,16-17,32H,15H2,1-4H3
InChIKeyJASYJTRISFTPLQ-UHFFFAOYSA-N
MW712.82 g/mol
LogP11.92
Rot. Bonds2

About 9,24-dimethyl-12,27-bis(4-methylphenyl)-23-oxa-8,15,30-trithia-5-selena-12-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene

9,24-dimethyl-12,27-bis(4-methylphenyl)-23-oxa-8,15,30-trithia-5-selena-12-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene (PubChem CID 58340084) has the molecular formula C40H27NOS3Se and a molecular weight of 712.82 g/mol. Its IUPAC name is 9,24-dimethyl-12,27-bis(4-methylphenyl)-23-oxa-8,15,30-trithia-5-selena-12-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene.

Molecular Properties

Compound Name9,24-dimethyl-12,27-bis(4-methylphenyl)-23-oxa-8,15,30-trithia-5-selena-12-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene
PubChem CID58340084
Molecular FormulaC40H27NOS3Se
Molecular Weight712.82 g/mol
Exact Mass713.04
IUPAC Name9,24-dimethyl-12,27-bis(4-methylphenyl)-23-oxa-8,15,30-trithia-5-selena-12-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene
SMILESCc1ccc(C2C3=C(Cc4c3sc3cc5c(cc43)sc3c5[se]c4c5sc(C)cc5n(-c5ccc(C)cc5)c34)c3oc(C)cc32)cc1
InChIInChI=1S/C40H27NOS3Se/c1-18-5-9-22(10-6-18)32-27-13-20(3)42-35(27)28-15-25-24-16-31-26(17-30(24)44-36(25)33(28)32)39-38(45-31)34-40(46-39)37-29(14-21(4)43-37)41(34)23-11-7-19(2)8-12-23/h5-14,16-17,32H,15H2,1-4H3
InChIKeyJASYJTRISFTPLQ-UHFFFAOYSA-N
XLogP11.92
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.82
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9,24-dimethyl-12,27-bis(4-methylphenyl)-23-oxa-8,15,30-trithia-5-selena-12-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,24-dimethyl-12,27-bis(4-methylphenyl)-23-oxa-8,15,30-trithia-5-selena-12-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene?
The IUPAC name of 9,24-dimethyl-12,27-bis(4-methylphenyl)-23-oxa-8,15,30-trithia-5-selena-12-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene (CID 58340084) is 9,24-dimethyl-12,27-bis(4-methylphenyl)-23-oxa-8,15,30-trithia-5-selena-12-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene.
What is the SMILES notation for 9,24-dimethyl-12,27-bis(4-methylphenyl)-23-oxa-8,15,30-trithia-5-selena-12-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene?
The canonical SMILES for 9,24-dimethyl-12,27-bis(4-methylphenyl)-23-oxa-8,15,30-trithia-5-selena-12-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene is Cc1ccc(C2C3=C(Cc4c3sc3cc5c(cc43)sc3c5[se]c4c5sc(C)cc5n(-c5ccc(C)cc5)c34)c3oc(C)cc32)cc1.
What is the InChIKey of 9,24-dimethyl-12,27-bis(4-methylphenyl)-23-oxa-8,15,30-trithia-5-selena-12-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene?
The InChIKey is JASYJTRISFTPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27NOS3Se/c1-18-5-9-22(10-6-18)32-27-13-20(3)42-35(27)28-15-25-24-16-31-26(17-30(24)44-36(25)33(28)32)39-38(45-31)34-40(46-39)37-29(14-21(4)43-37)41(34)23-11-7-19(2)8-12-23/h5-14,16-17,32H,15H2,1-4H3.
What are the key properties of 9,24-dimethyl-12,27-bis(4-methylphenyl)-23-oxa-8,15,30-trithia-5-selena-12-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene?
9,24-dimethyl-12,27-bis(4-methylphenyl)-23-oxa-8,15,30-trithia-5-selena-12-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene has a molecular weight of 712.82 g/mol, XLogP of 11.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,24-dimethyl-12,27-bis(4-methylphenyl)-23-oxa-8,15,30-trithia-5-selena-12-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene is sourced from PubChem (CID 58340084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).