9-dibenzothiophen-3-yl-18-phenyl-21,28-dioxa-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

C42H24N2O2S — CID 163663194

IUPAC9-dibenzothiophen-3-yl-18-phenyl-21,28-dioxa-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c2c2c(c4c5ccccc5n(-c5ccc6c(c5)sc5ccccc56)c43)Oc3ccccc3O2)cc1
InChIInChI=1S/C42H24N2O2S/c1-2-12-25(13-3-1)43-31-17-7-4-15-29(31)37-39-38(41-42(40(37)43)46-34-20-10-9-19-33(34)45-41)30-16-5-8-18-32(30)44(39)26-22-23-28-27-14-6-11-21-35(27)47-36(28)24-26/h1-24H
InChIKeyIWDJSWSMRWHIOI-UHFFFAOYSA-N
MW620.73 g/mol
LogP12.15
Rot. Bonds2

About 9-dibenzothiophen-3-yl-18-phenyl-21,28-dioxa-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

9-dibenzothiophen-3-yl-18-phenyl-21,28-dioxa-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 163663194) has the molecular formula C42H24N2O2S and a molecular weight of 620.73 g/mol. Its IUPAC name is 9-dibenzothiophen-3-yl-18-phenyl-21,28-dioxa-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

Compound Name9-dibenzothiophen-3-yl-18-phenyl-21,28-dioxa-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
PubChem CID163663194
Molecular FormulaC42H24N2O2S
Molecular Weight620.73 g/mol
Exact Mass620.16
IUPAC Name9-dibenzothiophen-3-yl-18-phenyl-21,28-dioxa-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c2c2c(c4c5ccccc5n(-c5ccc6c(c5)sc5ccccc56)c43)Oc3ccccc3O2)cc1
InChIInChI=1S/C42H24N2O2S/c1-2-12-25(13-3-1)43-31-17-7-4-15-29(31)37-39-38(41-42(40(37)43)46-34-20-10-9-19-33(34)45-41)30-16-5-8-18-32(30)44(39)26-22-23-28-27-14-6-11-21-35(27)47-36(28)24-26/h1-24H
InChIKeyIWDJSWSMRWHIOI-UHFFFAOYSA-N
XLogP12.15
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-dibenzothiophen-3-yl-18-phenyl-21,28-dioxa-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-3-yl-18-phenyl-21,28-dioxa-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The IUPAC name of 9-dibenzothiophen-3-yl-18-phenyl-21,28-dioxa-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 163663194) is 9-dibenzothiophen-3-yl-18-phenyl-21,28-dioxa-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.
What is the SMILES notation for 9-dibenzothiophen-3-yl-18-phenyl-21,28-dioxa-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The canonical SMILES for 9-dibenzothiophen-3-yl-18-phenyl-21,28-dioxa-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is c1ccc(-n2c3ccccc3c3c2c2c(c4c5ccccc5n(-c5ccc6c(c5)sc5ccccc56)c43)Oc3ccccc3O2)cc1.
What is the InChIKey of 9-dibenzothiophen-3-yl-18-phenyl-21,28-dioxa-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The InChIKey is IWDJSWSMRWHIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2O2S/c1-2-12-25(13-3-1)43-31-17-7-4-15-29(31)37-39-38(41-42(40(37)43)46-34-20-10-9-19-33(34)45-41)30-16-5-8-18-32(30)44(39)26-22-23-28-27-14-6-11-21-35(27)47-36(28)24-26/h1-24H.
What are the key properties of 9-dibenzothiophen-3-yl-18-phenyl-21,28-dioxa-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
9-dibenzothiophen-3-yl-18-phenyl-21,28-dioxa-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 620.73 g/mol, XLogP of 12.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-3-yl-18-phenyl-21,28-dioxa-9,18-diazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 163663194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).