6,24-di(dibenzofuran-2-yl)-15-thia-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene

C47H25N3O2S — CID 118391196

IUPAC6,24-di(dibenzofuran-2-yl)-15-thia-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene
SMILESc1ccc2c(c1)oc1ccc(-n3c4ccccc4c4c5sc6c(ccc7c6c6ncccc6n7-c6ccc7oc8ccccc8c7c6)c5ccc43)cc12
InChIInChI=1S/C47H25N3O2S/c1-4-11-35-32(10-1)43-36(49(35)26-15-21-41-33(24-26)28-8-2-5-13-39(28)51-41)19-17-30-31-18-20-37-44(47(31)53-46(30)43)45-38(12-7-23-48-45)50(37)27-16-22-42-34(25-27)29-9-3-6-14-40(29)52-42/h1-25H
InChIKeyXJYOANZJMWRKCQ-UHFFFAOYSA-N
MW695.80 g/mol
LogP13.44
Rot. Bonds2

About 6,24-di(dibenzofuran-2-yl)-15-thia-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene

6,24-di(dibenzofuran-2-yl)-15-thia-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene (PubChem CID 118391196) has the molecular formula C47H25N3O2S and a molecular weight of 695.80 g/mol. Its IUPAC name is 6,24-di(dibenzofuran-2-yl)-15-thia-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene.

Molecular Properties

Compound Name6,24-di(dibenzofuran-2-yl)-15-thia-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene
PubChem CID118391196
Molecular FormulaC47H25N3O2S
Molecular Weight695.80 g/mol
Exact Mass695.17
IUPAC Name6,24-di(dibenzofuran-2-yl)-15-thia-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene
SMILESc1ccc2c(c1)oc1ccc(-n3c4ccccc4c4c5sc6c(ccc7c6c6ncccc6n7-c6ccc7oc8ccccc8c7c6)c5ccc43)cc12
InChIInChI=1S/C47H25N3O2S/c1-4-11-35-32(10-1)43-36(49(35)26-15-21-41-33(24-26)28-8-2-5-13-39(28)51-41)19-17-30-31-18-20-37-44(47(31)53-46(30)43)45-38(12-7-23-48-45)50(37)27-16-22-42-34(25-27)29-9-3-6-14-40(29)52-42/h1-25H
InChIKeyXJYOANZJMWRKCQ-UHFFFAOYSA-N
XLogP13.44
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.80
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6,24-di(dibenzofuran-2-yl)-15-thia-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene with MolForge

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Related Compounds

8-(24-dibenzothiophen-2-yl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)-[1]benzofuro[3,2-b]pyridine
CID 118391194
8-[24-(3-pyridin-2-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl]-[1]benzofuro[3,2-b]pyridine
CID 118391192
5-(16-pyrido[3,2-b]indol-5-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl)pyrido[3,2-b]indole
CID 59147166
5-(7-dibenzofuran-2-yldibenzothiophen-3-yl)-[1]benzothiolo[3,2-c]carbazole
CID 170286844
8-[16-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 59147537
8-[5-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-16-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 67952840
6,24-bis(3-dibenzofuran-2-ylphenyl)-15-phenyl-6,11,15,24-tetrazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene;6-dibenzofuran-2-yl-24-(3-dibenzofuran-2-ylphenyl)-15-phenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-dibenzofuran-2-yl-24-(3-dibenzofuran-2-ylphenyl)-10,15,20-triphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene;6-(3-dibenzofuran-2-ylphenyl)-15-phenyl-24-(3-phenylphenyl)-6,11,15,19,24-pentazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18(23),19,21,26-dodecaene;6-(3-dibenzofuran-2-ylphenyl)-15-phenyl-24-pyridin-2-yl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;6-dibenzothiophen-2-yl-24-(3-dibenzothiophen-2-ylphenyl)-15-phenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 162214542
6-phenyl-24-(9-phenylcarbazol-3-yl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 118391181
5-(7-dibenzofuran-2-yldibenzofuran-2-yl)-[1]benzofuro[3,2-c]carbazole
CID 170276888
6,24-bis(4-carbazol-9-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 138736430
8-ethenyl-5-(8-pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)pyrido[3,2-b]indole
CID 59307384
5-(6-dibenzofuran-1-yldibenzothiophen-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 146533082

Frequently Asked Questions

What is the IUPAC name of 6,24-di(dibenzofuran-2-yl)-15-thia-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene?
The IUPAC name of 6,24-di(dibenzofuran-2-yl)-15-thia-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene (CID 118391196) is 6,24-di(dibenzofuran-2-yl)-15-thia-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene.
What is the SMILES notation for 6,24-di(dibenzofuran-2-yl)-15-thia-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene?
The canonical SMILES for 6,24-di(dibenzofuran-2-yl)-15-thia-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene is c1ccc2c(c1)oc1ccc(-n3c4ccccc4c4c5sc6c(ccc7c6c6ncccc6n7-c6ccc7oc8ccccc8c7c6)c5ccc43)cc12.
What is the InChIKey of 6,24-di(dibenzofuran-2-yl)-15-thia-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene?
The InChIKey is XJYOANZJMWRKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H25N3O2S/c1-4-11-35-32(10-1)43-36(49(35)26-15-21-41-33(24-26)28-8-2-5-13-39(28)51-41)19-17-30-31-18-20-37-44(47(31)53-46(30)43)45-38(12-7-23-48-45)50(37)27-16-22-42-34(25-27)29-9-3-6-14-40(29)52-42/h1-25H.
What are the key properties of 6,24-di(dibenzofuran-2-yl)-15-thia-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene?
6,24-di(dibenzofuran-2-yl)-15-thia-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene has a molecular weight of 695.80 g/mol, XLogP of 13.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,24-di(dibenzofuran-2-yl)-15-thia-6,11,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene is sourced from PubChem (CID 118391196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).