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

C47H25N3OS2 — CID 118391194

IUPAC8-(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
SMILESc1cnc2c(c1)oc1ccc(-n3c4ccccc4c4c5sc6c(ccc7c6c6ccccc6n7-c6ccc7sc8ccccc8c7c6)c5ccc43)cc12
InChIInChI=1S/C47H25N3OS2/c1-4-11-35-31(9-1)43-37(49(35)26-15-21-39-34(25-26)45-40(51-39)13-7-23-48-45)19-17-29-30-18-20-38-44(47(30)53-46(29)43)32-10-2-5-12-36(32)50(38)27-16-22-42-33(24-27)28-8-3-6-14-41(28)52-42/h1-25H
InChIKeyZHXBWEFLKMPSEM-UHFFFAOYSA-N
MW711.87 g/mol
LogP13.91
Rot. Bonds2

About 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

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 (PubChem CID 118391194) has the molecular formula C47H25N3OS2 and a molecular weight of 711.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID118391194
Molecular FormulaC47H25N3OS2
Molecular Weight711.87 g/mol
Exact Mass711.14
IUPAC Name8-(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
SMILESc1cnc2c(c1)oc1ccc(-n3c4ccccc4c4c5sc6c(ccc7c6c6ccccc6n7-c6ccc7sc8ccccc8c7c6)c5ccc43)cc12
InChIInChI=1S/C47H25N3OS2/c1-4-11-35-31(9-1)43-37(49(35)26-15-21-39-34(25-26)45-40(51-39)13-7-23-48-45)19-17-29-30-18-20-38-44(47(30)53-46(29)43)32-10-2-5-12-36(32)50(38)27-16-22-42-33(24-27)28-8-3-6-14-41(28)52-42/h1-25H
InChIKeyZHXBWEFLKMPSEM-UHFFFAOYSA-N
XLogP13.91
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.87
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-(6-dibenzofuran-1-yldibenzothiophen-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 146533082
5-(7-dibenzofuran-2-yldibenzothiophen-3-yl)-[1]benzothiolo[3,2-c]carbazole
CID 170286844
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
5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 130231214
6-dibenzothiophen-2-yl-11-phenyl-21-oxa-6,11-diazahexacyclo[14.4.1.05,20.07,19.010,18.012,17]henicosa-1,3,5(20),7(19),8,10(18),12(17),13,15-nonaene
CID 135130545
24-dibenzofuran-1-yl-3-phenyl-3,12,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene;24-dibenzofuran-2-yl-3-phenyl-3,12,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene;24-dibenzothiophen-1-yl-3-phenyl-3,12,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene;24-dibenzothiophen-2-yl-3-phenyl-3,12,24-triazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene
CID 159761809
5-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole
CID 90211244
5-dibenzofuran-2-yl-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole;5-dibenzothiophen-2-yl-8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indole;5-phenylpyrido[3,2-b]indole;8-(2-pyridin-2-ylphenyl)-5-[8-[8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indol-5-yl]dibenzofuran-2-yl]pyrido[3,2-b]indole;8-(2-pyridin-2-ylphenyl)-5-[8-[8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indol-5-yl]dibenzothiophen-2-yl]pyrido[3,2-b]indole;8-(2-pyridin-2-ylphenyl)-5-[3-[8-(2-pyridin-2-ylphenyl)pyrido[3,2-b]indol-5-yl]phenyl]pyrido[3,2-b]indole;5-(3-pyrido[3,2-b]indol-5-ylphenyl)pyrido[3,2-b]indole
CID 157173487
9-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)carbazole
CID 146664194
6-dibenzofuran-2-yl-24-dibenzothiophen-2-yl-N,N-diphenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2,4,7,9,11,13,17(25),18,20,22,26-dodecaen-3-amine;4-[4-(24-dibenzofuran-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)phenyl]-N,N-diphenylaniline;N-[4-[4-(24-dibenzofuran-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)phenyl]phenyl]-N,4-diphenylaniline;N,6,24-tri(dibenzofuran-2-yl)-N-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2,4,7,9,11,13,17(25),18,20,22,26-dodecaen-3-amine
CID 159146992

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cnc2c(c1)oc1ccc(-n3c4ccccc4c4c5sc6c(ccc7c6c6ccccc6n7-c6ccc7sc8ccccc8c7c6)c5ccc43)cc12.
What is the InChIKey of 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?
The InChIKey is ZHXBWEFLKMPSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H25N3OS2/c1-4-11-35-31(9-1)43-37(49(35)26-15-21-39-34(25-26)45-40(51-39)13-7-23-48-45)19-17-29-30-18-20-38-44(47(30)53-46(29)43)32-10-2-5-12-36(32)50(38)27-16-22-42-33(24-27)28-8-3-6-14-41(28)52-42/h1-25H.
What are the key properties of 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?
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 has a molecular weight of 711.87 g/mol, XLogP of 13.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118391194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).