21-(4-dibenzothiophen-4-ylphenyl)-13-methyl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),15,19,22,24,26-undecaene

C43H27NOS2 — CID 118200880

IUPAC21-(4-dibenzothiophen-4-ylphenyl)-13-methyl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),15,19,22,24,26-undecaene
SMILESCC1CC=Cc2sc3c(c21)c1oc2ccccc2c1c1c2ccccc2n(-c2ccc(-c4cccc5c4sc4ccccc45)cc2)c31
InChIInChI=1S/C43H27NOS2/c1-24-10-8-19-35-36(24)39-41-38(31-13-3-6-17-33(31)45-41)37-30-12-2-5-16-32(30)44(40(37)43(39)47-35)26-22-20-25(21-23-26)27-14-9-15-29-28-11-4-7-18-34(28)46-42(27)29/h2-9,11-24H,10H2,1H3
InChIKeyGYXBLOWRWIUDFX-UHFFFAOYSA-N
MW637.83 g/mol
LogP13.45
Rot. Bonds2

About 21-(4-dibenzothiophen-4-ylphenyl)-13-methyl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),15,19,22,24,26-undecaene

21-(4-dibenzothiophen-4-ylphenyl)-13-methyl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),15,19,22,24,26-undecaene (PubChem CID 118200880) has the molecular formula C43H27NOS2 and a molecular weight of 637.83 g/mol. Its IUPAC name is 21-(4-dibenzothiophen-4-ylphenyl)-13-methyl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),15,19,22,24,26-undecaene.

Molecular Properties

Compound Name21-(4-dibenzothiophen-4-ylphenyl)-13-methyl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),15,19,22,24,26-undecaene
PubChem CID118200880
Molecular FormulaC43H27NOS2
Molecular Weight637.83 g/mol
Exact Mass637.15
IUPAC Name21-(4-dibenzothiophen-4-ylphenyl)-13-methyl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),15,19,22,24,26-undecaene
SMILESCC1CC=Cc2sc3c(c21)c1oc2ccccc2c1c1c2ccccc2n(-c2ccc(-c4cccc5c4sc4ccccc45)cc2)c31
InChIInChI=1S/C43H27NOS2/c1-24-10-8-19-35-36(24)39-41-38(31-13-3-6-17-33(31)45-41)37-30-12-2-5-16-32(30)44(40(37)43(39)47-35)26-22-20-25(21-23-26)27-14-9-15-29-28-11-4-7-18-34(28)46-42(27)29/h2-9,11-24H,10H2,1H3
InChIKeyGYXBLOWRWIUDFX-UHFFFAOYSA-N
XLogP13.45
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.83
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 21-(4-dibenzothiophen-4-ylphenyl)-13-methyl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),15,19,22,24,26-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-(4-dibenzothiophen-4-ylphenyl)-13-methyl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),15,19,22,24,26-undecaene?
The IUPAC name of 21-(4-dibenzothiophen-4-ylphenyl)-13-methyl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),15,19,22,24,26-undecaene (CID 118200880) is 21-(4-dibenzothiophen-4-ylphenyl)-13-methyl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),15,19,22,24,26-undecaene.
What is the SMILES notation for 21-(4-dibenzothiophen-4-ylphenyl)-13-methyl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),15,19,22,24,26-undecaene?
The canonical SMILES for 21-(4-dibenzothiophen-4-ylphenyl)-13-methyl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),15,19,22,24,26-undecaene is CC1CC=Cc2sc3c(c21)c1oc2ccccc2c1c1c2ccccc2n(-c2ccc(-c4cccc5c4sc4ccccc45)cc2)c31.
What is the InChIKey of 21-(4-dibenzothiophen-4-ylphenyl)-13-methyl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),15,19,22,24,26-undecaene?
The InChIKey is GYXBLOWRWIUDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27NOS2/c1-24-10-8-19-35-36(24)39-41-38(31-13-3-6-17-33(31)45-41)37-30-12-2-5-16-32(30)44(40(37)43(39)47-35)26-22-20-25(21-23-26)27-14-9-15-29-28-11-4-7-18-34(28)46-42(27)29/h2-9,11-24H,10H2,1H3.
What are the key properties of 21-(4-dibenzothiophen-4-ylphenyl)-13-methyl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),15,19,22,24,26-undecaene?
21-(4-dibenzothiophen-4-ylphenyl)-13-methyl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),15,19,22,24,26-undecaene has a molecular weight of 637.83 g/mol, XLogP of 13.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(4-dibenzothiophen-4-ylphenyl)-13-methyl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),15,19,22,24,26-undecaene is sourced from PubChem (CID 118200880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).