21-dibenzofuran-2-yl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

C36H19NO2S — CID 118635154

IUPAC21-dibenzofuran-2-yl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc2c(c1)oc1ccc(-n3c4ccccc4c4c5c6ccccc6oc5c5c6ccccc6sc5c43)cc12
InChIInChI=1S/C36H19NO2S/c1-5-13-26-22(10-1)31-32-23-11-3-7-15-28(23)39-35(32)33-24-12-4-8-16-30(24)40-36(33)34(31)37(26)20-17-18-29-25(19-20)21-9-2-6-14-27(21)38-29/h1-19H
InChIKeyAWWSWIGCIHPRNK-UHFFFAOYSA-N
MW529.62 g/mol
LogP10.95
Rot. Bonds1

About 21-dibenzofuran-2-yl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

21-dibenzofuran-2-yl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 118635154) has the molecular formula C36H19NO2S and a molecular weight of 529.62 g/mol. Its IUPAC name is 21-dibenzofuran-2-yl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

Compound Name21-dibenzofuran-2-yl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
PubChem CID118635154
Molecular FormulaC36H19NO2S
Molecular Weight529.62 g/mol
Exact Mass529.11
IUPAC Name21-dibenzofuran-2-yl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc2c(c1)oc1ccc(-n3c4ccccc4c4c5c6ccccc6oc5c5c6ccccc6sc5c43)cc12
InChIInChI=1S/C36H19NO2S/c1-5-13-26-22(10-1)31-32-23-11-3-7-15-28(23)39-35(32)33-24-12-4-8-16-30(24)40-36(33)34(31)37(26)20-17-18-29-25(19-20)21-9-2-6-14-27(21)38-29/h1-19H
InChIKeyAWWSWIGCIHPRNK-UHFFFAOYSA-N
XLogP10.95
TPSA31.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 21-dibenzofuran-2-yl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene with MolForge

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Related Compounds

9-dibenzofuran-2-yl-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635268
21-phenyl-24-(9-phenylcarbazol-3-yl)-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 118200889
21-[3-(4-phenylquinazolin-2-yl)phenyl]-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635146
21-(2,6-diphenylpyrimidin-4-yl)-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635139
21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635318
9-dibenzofuran-2-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;12-dibenzofuran-2-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;24-dibenzofuran-2-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 158056542
24-dibenzothiophen-4-yl-21-phenyl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 118200890
9-pyridin-4-yl-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635279
9-dibenzofuran-2-yl-12-phenyl-9,12-diazaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134369923
9,21-dioxa-18-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 45139849
21-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635321
12-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-[1]benzofuro[2,3-a]carbazole;5-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;5-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole;9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]carbazole;9-[4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]phenyl]carbazole
CID 163531287

Frequently Asked Questions

What is the IUPAC name of 21-dibenzofuran-2-yl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The IUPAC name of 21-dibenzofuran-2-yl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 118635154) is 21-dibenzofuran-2-yl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.
What is the SMILES notation for 21-dibenzofuran-2-yl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The canonical SMILES for 21-dibenzofuran-2-yl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is c1ccc2c(c1)oc1ccc(-n3c4ccccc4c4c5c6ccccc6oc5c5c6ccccc6sc5c43)cc12.
What is the InChIKey of 21-dibenzofuran-2-yl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The InChIKey is AWWSWIGCIHPRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19NO2S/c1-5-13-26-22(10-1)31-32-23-11-3-7-15-28(23)39-35(32)33-24-12-4-8-16-30(24)40-36(33)34(31)37(26)20-17-18-29-25(19-20)21-9-2-6-14-27(21)38-29/h1-19H.
What are the key properties of 21-dibenzofuran-2-yl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
21-dibenzofuran-2-yl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 529.62 g/mol, XLogP of 10.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-dibenzofuran-2-yl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 118635154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).