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

C54H29N3OS — CID 134224819

IUPAC3-(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
SMILESc1ccc2cc3c(cc2c1)c1cc2c(cc1n3-c1nc3oc4ccccc4c3nc1-c1ccc3c4ccccc4c4ccccc4c3c1)sc1ccc3ccccc3c12
InChIInChI=1S/C54H29N3OS/c1-2-13-32-27-45-42(25-31(32)12-1)43-28-44-49(59-48-24-22-30-11-3-4-14-34(30)50(44)48)29-46(43)57(45)53-51(55-52-40-19-9-10-20-47(40)58-54(52)56-53)33-21-23-39-37-17-6-5-15-35(37)36-16-7-8-18-38(36)41(39)26-33/h1-29H
InChIKeyYKXHTCQLMQRKTB-UHFFFAOYSA-N
MW767.91 g/mol
LogP15.27
Rot. Bonds2

About 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

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 (PubChem CID 134224819) has the molecular formula C54H29N3OS and a molecular weight of 767.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID134224819
Molecular FormulaC54H29N3OS
Molecular Weight767.91 g/mol
Exact Mass767.20
IUPAC Name3-(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
SMILESc1ccc2cc3c(cc2c1)c1cc2c(cc1n3-c1nc3oc4ccccc4c3nc1-c1ccc3c4ccccc4c4ccccc4c3c1)sc1ccc3ccccc3c12
InChIInChI=1S/C54H29N3OS/c1-2-13-32-27-45-42(25-31(32)12-1)43-28-44-49(59-48-24-22-30-11-3-4-14-34(30)50(44)48)29-46(43)57(45)53-51(55-52-40-19-9-10-20-47(40)58-54(52)56-53)33-21-23-39-37-17-6-5-15-35(37)36-16-7-8-18-38(36)41(39)26-33/h1-29H
InChIKeyYKXHTCQLMQRKTB-UHFFFAOYSA-N
XLogP15.27
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.91
LogP ≤ 515.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 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-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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2cc3c(cc2c1)c1cc2c(cc1n3-c1nc3oc4ccccc4c3nc1-c1ccc3c4ccccc4c4ccccc4c3c1)sc1ccc3ccccc3c12.
What is the InChIKey of 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?
The InChIKey is YKXHTCQLMQRKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H29N3OS/c1-2-13-32-27-45-42(25-31(32)12-1)43-28-44-49(59-48-24-22-30-11-3-4-14-34(30)50(44)48)29-46(43)57(45)53-51(55-52-40-19-9-10-20-47(40)58-54(52)56-53)33-21-23-39-37-17-6-5-15-35(37)36-16-7-8-18-38(36)41(39)26-33/h1-29H.
What are the key properties of 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?
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 has a molecular weight of 767.91 g/mol, XLogP of 15.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134224819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).