3-naphthalen-1-yl-2-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine

C46H25N3OS — CID 134224850

IUPAC3-naphthalen-1-yl-2-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine
SMILESc1ccc2c(-c3nc4oc5ccccc5c4nc3-n3c4cc5sc6c7ccccc7ccc6c5cc4c4c5ccccc5ccc43)cccc2c1
InChIInChI=1S/C46H25N3OS/c1-4-14-29-26(10-1)13-9-18-32(29)42-45(47-43-34-17-7-8-19-39(34)50-46(43)48-42)49-37-23-21-27-11-2-5-15-30(27)41(37)36-24-35-33-22-20-28-12-3-6-16-31(28)44(33)51-40(35)25-38(36)49/h1-25H
InChIKeyPUZBGZLGPBBOHK-UHFFFAOYSA-N
MW667.79 g/mol
LogP12.97
Rot. Bonds2

About 3-naphthalen-1-yl-2-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine

3-naphthalen-1-yl-2-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine (PubChem CID 134224850) has the molecular formula C46H25N3OS and a molecular weight of 667.79 g/mol. Its IUPAC name is 3-naphthalen-1-yl-2-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine.

Molecular Properties

Compound Name3-naphthalen-1-yl-2-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine
PubChem CID134224850
Molecular FormulaC46H25N3OS
Molecular Weight667.79 g/mol
Exact Mass667.17
IUPAC Name3-naphthalen-1-yl-2-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine
SMILESc1ccc2c(-c3nc4oc5ccccc5c4nc3-n3c4cc5sc6c7ccccc7ccc6c5cc4c4c5ccccc5ccc43)cccc2c1
InChIInChI=1S/C46H25N3OS/c1-4-14-29-26(10-1)13-9-18-32(29)42-45(47-43-34-17-7-8-19-39(34)50-46(43)48-42)49-37-23-21-27-11-2-5-15-30(27)41(37)36-24-35-33-22-20-28-12-3-6-16-31(28)44(33)51-40(35)25-38(36)49/h1-25H
InChIKeyPUZBGZLGPBBOHK-UHFFFAOYSA-N
XLogP12.97
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.79
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-naphthalen-1-yl-2-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine with MolForge

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Related Compounds

6-[3-Dibenzothiophen-2-yl-5-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline
CID 129086025
4-(4-Phenylphenyl)-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 129225000
2-([1]Benzothiolo[2,3-b]carbazol-7-yl)-4-[4-methyl-3-(2-phenoxyphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 129234972
2-(3-Methylphenyl)-6,8-diphenyl-3-(14-thia-28-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.019,24]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-b]pyrazine
CID 134224669
15-(3-Dibenzofuran-3-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-5-thia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,25,27-tridecaene
CID 134224670
2-(9,9-Dimethylfluoren-2-yl)-3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine
CID 134224675
3-(4-Phenylphenyl)-2-(12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaen-22-yl)-[1]benzofuro[2,3-b]pyrazine
CID 134224734
3-(14-Thia-18-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,25,27-tridecaen-18-yl)-2-triphenylen-2-yl-[1]benzofuro[2,3-b]pyrazine
CID 134224819
3-Phenyl-2-[3-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6,8,10,12,16,19(28),20,22,24,26-tridecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]pyrazine
CID 134224848
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CID 134399088
2-(26-Azaoctacyclo[19.6.1.14,27.02,14.03,11.05,10.015,20.025,28]nonacosa-1(27),2(14),3(11),4(29),5,7,9,12,15,17,19,21(28),22,24-tetradecaen-26-yl)-4-dibenzothiophen-1-yl-[1]benzofuro[3,2-d]pyrimidine
CID 163644985
2-(9,19-Diazaoctacyclo[17.12.1.02,10.03,8.012,32.013,18.020,25.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,20,22,24,26,28,30-pentadecaen-9-yl)-3-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-b]pyrazine
CID 163645638

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yl-2-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine?
The IUPAC name of 3-naphthalen-1-yl-2-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine (CID 134224850) is 3-naphthalen-1-yl-2-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine.
What is the SMILES notation for 3-naphthalen-1-yl-2-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine?
The canonical SMILES for 3-naphthalen-1-yl-2-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine is c1ccc2c(-c3nc4oc5ccccc5c4nc3-n3c4cc5sc6c7ccccc7ccc6c5cc4c4c5ccccc5ccc43)cccc2c1.
What is the InChIKey of 3-naphthalen-1-yl-2-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine?
The InChIKey is PUZBGZLGPBBOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25N3OS/c1-4-14-29-26(10-1)13-9-18-32(29)42-45(47-43-34-17-7-8-19-39(34)50-46(43)48-42)49-37-23-21-27-11-2-5-15-30(27)41(37)36-24-35-33-22-20-28-12-3-6-16-31(28)44(33)51-40(35)25-38(36)49/h1-25H.
What are the key properties of 3-naphthalen-1-yl-2-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine?
3-naphthalen-1-yl-2-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine has a molecular weight of 667.79 g/mol, XLogP of 12.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yl-2-(18-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-[1]benzofuro[2,3-b]pyrazine is sourced from PubChem (CID 134224850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).