14-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-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-tridecaene

C48H27N3S2 — CID 134224853

IUPAC14-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-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-tridecaene
SMILESc1ccc(-c2ccc(-c3nc4sc5ccccc5c4nc3-n3c4cc5ccccc5cc4c4cc5c(cc43)sc3c4ccccc4ccc53)cc2)cc1
InChIInChI=1S/C48H27N3S2/c1-2-10-28(11-3-1)29-18-20-31(21-19-29)44-47(49-45-36-16-8-9-17-42(36)53-48(45)50-44)51-40-25-33-14-5-4-13-32(33)24-37(40)38-26-39-35-23-22-30-12-6-7-15-34(30)46(35)52-43(39)27-41(38)51/h1-27H
InChIKeyNAYKGAQACHZUGY-UHFFFAOYSA-N
MW709.90 g/mol
LogP13.95
Rot. Bonds3

About 14-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-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-tridecaene

14-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-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-tridecaene (PubChem CID 134224853) has the molecular formula C48H27N3S2 and a molecular weight of 709.90 g/mol. Its IUPAC name is 14-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-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-tridecaene.

Molecular Properties

Compound Name14-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-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-tridecaene
PubChem CID134224853
Molecular FormulaC48H27N3S2
Molecular Weight709.90 g/mol
Exact Mass709.16
IUPAC Name14-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-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-tridecaene
SMILESc1ccc(-c2ccc(-c3nc4sc5ccccc5c4nc3-n3c4cc5ccccc5cc4c4cc5c(cc43)sc3c4ccccc4ccc53)cc2)cc1
InChIInChI=1S/C48H27N3S2/c1-2-10-28(11-3-1)29-18-20-31(21-19-29)44-47(49-45-36-16-8-9-17-42(36)53-48(45)50-44)51-40-25-33-14-5-4-13-32(33)24-37(40)38-26-39-35-23-22-30-12-6-7-15-34(30)46(35)52-43(39)27-41(38)51/h1-27H
InChIKeyNAYKGAQACHZUGY-UHFFFAOYSA-N
XLogP13.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.90
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-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-tridecaene with MolForge

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Related Compounds

16-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 146554605
3-benzo[b]carbazol-5-yl-2,7-diphenyl-[1]benzothiolo[2,3-b]pyrazine
CID 137433490
2-benzo[b]carbazol-5-yl-3-phenanthren-3-yl-[1]benzothiolo[2,3-b]pyrazine
CID 146181623
2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-3-(4-isocyanophenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 153453093
14-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene;14-[3-(2,3,4,5,6-pentadeuteriophenyl)quinoxalin-2-yl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene;14-(3-phenyl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene;14-(3-phenylquinoxalin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene
CID 158772438
18-(14-phenyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaen-16-yl)-5-thia-18-azaheptacyclo[15.11.0.03,15.04,12.06,11.019,28.021,26]octacosa-1(17),2,4(12),6,8,10,13,15,19,21,23,25,27-tridecaene
CID 126718205
2-benzo[b]carbazol-5-yl-3-(9,9'-spirobi[fluorene]-2-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 149083307
5-(3-dibenzothiophen-3-yl-7-phenylquinoxalin-2-yl)benzo[b]carbazole
CID 139361418
3-benzo[b]carbazol-5-yl-7-(7,8-dihydronaphthalen-2-yl)-2-phenyl-[1]benzothiolo[2,3-b]pyrazine
CID 166944945
2-benzo[b]carbazol-5-yl-3-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 146391659
2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-3-yl-[1]benzothiolo[2,3-b]pyrazine
CID 162473002
5-(7-dibenzothiophen-4-yl-3,6-diphenylquinoxalin-2-yl)-3-naphthalen-2-ylbenzo[b]carbazole;5-[3,7-diphenyl-6-(9-phenylcarbazol-2-yl)quinoxalin-2-yl]-3-phenylbenzo[b]carbazole;5-[3,6-diphenyl-7-(9-phenylcarbazol-2-yl)quinoxalin-2-yl]-3-(4-phenylphenyl)benzo[b]carbazole
CID 161023733

Frequently Asked Questions

What is the IUPAC name of 14-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-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-tridecaene?
The IUPAC name of 14-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-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-tridecaene (CID 134224853) is 14-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-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-tridecaene.
What is the SMILES notation for 14-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-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-tridecaene?
The canonical SMILES for 14-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-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-tridecaene is c1ccc(-c2ccc(-c3nc4sc5ccccc5c4nc3-n3c4cc5ccccc5cc4c4cc5c(cc43)sc3c4ccccc4ccc53)cc2)cc1.
What is the InChIKey of 14-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-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-tridecaene?
The InChIKey is NAYKGAQACHZUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3S2/c1-2-10-28(11-3-1)29-18-20-31(21-19-29)44-47(49-45-36-16-8-9-17-42(36)53-48(45)50-44)51-40-25-33-14-5-4-13-32(33)24-37(40)38-26-39-35-23-22-30-12-6-7-15-34(30)46(35)52-43(39)27-41(38)51/h1-27H.
What are the key properties of 14-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-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-tridecaene?
14-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-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-tridecaene has a molecular weight of 709.90 g/mol, XLogP of 13.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyrazin-2-yl]-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-tridecaene is sourced from PubChem (CID 134224853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).