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

C55H33N3OS — CID 134224669

IUPAC2-(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
SMILESCc1cccc(-c2nc3c(nc2-n2c4cc5c(cc4c4c6ccccc6ccc42)sc2ccc4ccccc4c25)oc2c(-c4ccccc4)cc(-c4ccccc4)cc23)c1
InChIInChI=1S/C55H33N3OS/c1-32-13-12-20-37(27-32)51-54(57-55-52(56-51)44-29-38(33-14-4-2-5-15-33)28-41(53(44)59-55)34-16-6-3-7-17-34)58-45-25-23-35-18-8-10-21-39(35)49(45)42-31-48-43(30-46(42)58)50-40-22-11-9-19-36(40)24-26-47(50)60-48/h2-31H,1H3
InChIKeyOWIKNCCYSIMSFI-UHFFFAOYSA-N
MW783.96 g/mol
LogP15.46
Rot. Bonds4

About 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

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 (PubChem CID 134224669) has the molecular formula C55H33N3OS and a molecular weight of 783.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID134224669
Molecular FormulaC55H33N3OS
Molecular Weight783.96 g/mol
Exact Mass783.23
IUPAC Name2-(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
SMILESCc1cccc(-c2nc3c(nc2-n2c4cc5c(cc4c4c6ccccc6ccc42)sc2ccc4ccccc4c25)oc2c(-c4ccccc4)cc(-c4ccccc4)cc23)c1
InChIInChI=1S/C55H33N3OS/c1-32-13-12-20-37(27-32)51-54(57-55-52(56-51)44-29-38(33-14-4-2-5-15-33)28-41(53(44)59-55)34-16-6-3-7-17-34)58-45-25-23-35-18-8-10-21-39(35)49(45)42-31-48-43(30-46(42)58)50-40-22-11-9-19-36(40)24-26-47(50)60-48/h2-31H,1H3
InChIKeyOWIKNCCYSIMSFI-UHFFFAOYSA-N
XLogP15.46
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.96
LogP ≤ 515.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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-Dibenzofuran-2-yl-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 129224921
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
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
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
4-Dibenzothiophen-2-yl-2-phenyl-8-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 134399088
18-[3-(3-Carbazol-9-ylphenyl)phenyl]-12-oxa-14,21-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20),16,18-decaene;20-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene;20-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-25-oxa-16,23-diazahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17(22),18,20,23-dodecaene
CID 163651416

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(-c2nc3c(nc2-n2c4cc5c(cc4c4c6ccccc6ccc42)sc2ccc4ccccc4c25)oc2c(-c4ccccc4)cc(-c4ccccc4)cc23)c1.
What is the InChIKey of 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?
The InChIKey is OWIKNCCYSIMSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3OS/c1-32-13-12-20-37(27-32)51-54(57-55-52(56-51)44-29-38(33-14-4-2-5-15-33)28-41(53(44)59-55)34-16-6-3-7-17-34)58-45-25-23-35-18-8-10-21-39(35)49(45)42-31-48-43(30-46(42)58)50-40-22-11-9-19-36(40)24-26-47(50)60-48/h2-31H,1H3.
What are the key properties of 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?
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 has a molecular weight of 783.96 g/mol, XLogP of 15.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134224669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).