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

C42H23NOS2 — CID 118200890

IUPAC24-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
SMILESc1ccc(-n2c3cc(-c4cccc5c4sc4ccccc45)ccc3c3c4c5ccccc5oc4c4c5ccccc5sc4c32)cc1
InChIInChI=1S/C42H23NOS2/c1-2-11-25(12-3-1)43-32-23-24(26-16-10-17-28-27-13-5-8-19-34(27)45-41(26)28)21-22-29(32)36-37-30-14-4-7-18-33(30)44-40(37)38-31-15-6-9-20-35(31)46-42(38)39(36)43/h1-23H
InChIKeyRYORNPPMTRMRRB-UHFFFAOYSA-N
MW621.79 g/mol
LogP13.09
Rot. Bonds2

About 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

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 (PubChem CID 118200890) has the molecular formula C42H23NOS2 and a molecular weight of 621.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name24-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
PubChem CID118200890
Molecular FormulaC42H23NOS2
Molecular Weight621.79 g/mol
Exact Mass621.12
IUPAC Name24-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
SMILESc1ccc(-n2c3cc(-c4cccc5c4sc4ccccc45)ccc3c3c4c5ccccc5oc4c4c5ccccc5sc4c32)cc1
InChIInChI=1S/C42H23NOS2/c1-2-11-25(12-3-1)43-32-23-24(26-16-10-17-28-27-13-5-8-19-34(27)45-41(26)28)21-22-29(32)36-37-30-14-4-7-18-33(30)44-40(37)38-31-15-6-9-20-35(31)46-42(38)39(36)43/h1-23H
InChIKeyRYORNPPMTRMRRB-UHFFFAOYSA-N
XLogP13.09
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.79
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
8-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)phenyl]-6-phenyl-[1]benzofuro[2,3-b]indole
CID 165168876
12-(3-dibenzothiophen-4-ylphenyl)-9-oxa-12-azaoctacyclo[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;12-(4-dibenzothiophen-2-ylphenyl)-9-oxa-12-azaoctacyclo[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;12-(4-dibenzothiophen-4-ylphenyl)-9-oxa-12-azaoctacyclo[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 158720020
24-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-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 144876658
1-[9-(4-dibenzofuran-4-yldibenzothiophen-2-yl)carbazol-2-yl]-9-phenylcarbazole
CID 130265990
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
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
5-(4-dibenzofuran-4-ylphenyl)-3-phenyl-[1]benzofuro[3,2-c]carbazole;5-(4-dibenzothiophen-4-ylphenyl)-3-phenyl-[1]benzofuro[3,2-c]carbazole;3-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 159515126
24-phenyl-20-[9-[2-[7-phenyl-10-[9-(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-undecaen-24-yl)dibenzofuran-2-yl]benzo[c]carbazol-4-yl]carbazol-9-yl]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(23),19,21-undecaene
CID 167082248
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
12-(3-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[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;12-(4-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[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 157172685
12-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 163773711

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3cc(-c4cccc5c4sc4ccccc45)ccc3c3c4c5ccccc5oc4c4c5ccccc5sc4c32)cc1.
What is the InChIKey of 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?
The InChIKey is RYORNPPMTRMRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23NOS2/c1-2-11-25(12-3-1)43-32-23-24(26-16-10-17-28-27-13-5-8-19-34(27)45-41(26)28)21-22-29(32)36-37-30-14-4-7-18-33(30)44-40(37)38-31-15-6-9-20-35(31)46-42(38)39(36)43/h1-23H.
What are the key properties of 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?
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 has a molecular weight of 621.79 g/mol, XLogP of 13.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118200890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).