3-(3-naphthalen-1-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-naphthalen-2-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

C176H100N12O2S3 — CID 157286292

About 3-(3-naphthalen-1-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-naphthalen-2-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

3-(3-naphthalen-1-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-naphthalen-2-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 157286292) has the molecular formula C176H100N12O2S3 and a molecular weight of 2511.02 g/mol. Its IUPAC name is 3-(3-naphthalen-1-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-naphthalen-2-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 3-(3-naphthalen-1-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-naphthalen-2-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• PubChem CID: 157286292
• Molecular Formula: C176H100N12O2S3
• Molecular Weight: 2511.02 g/mol
• Exact Mass: 2508.73
• IUPAC Name: 3-(3-naphthalen-1-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-naphthalen-2-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• SMILES: c1ccc(-c2nc3c(nc2-c2cccc(-n4c5ccccc5c5c6ccccc6c6c7cc8ccccc8cc7oc6c54)c2)oc2ccccc23)cc1.c1ccc(-c2nc3ccccc3nc2-n2c3ccccc3c3c4ccccc4c4c(sc5ccc6ccccc6c54)c32)cc1.c1ccc2c(-c3nc4ccccc4nc3-n3c4ccccc4c4c5ccccc5c5c(sc6ccc7ccccc7c65)c43)cccc2c1.c1ccc2cc(-c3nc4ccccc4nc3-n3c4ccccc4c4c5ccccc5c5c(sc6ccc7ccccc7c65)c43)ccc2c1
• InChI: InChI=1S/C48H27N3O2.2C44H25N3S.C40H23N3S/c1-2-13-28(14-3-1)43-44(50-48-45(49-43)36-22-9-11-24-39(36)53-48)31-17-12-18-32(25-31)51-38-23-10-8-21-35(38)41-33-19-6-7-20-34(33)42-37-26-29-15-4-5-16-30(29)27-40(37)52-47(42)46(41)51;1-3-15-28-26(12-1)14-11-20-32(28)41-44(46-35-22-9-8-21-34(35)45-41)47-36-23-10-7-19-33(36)38-30-17-5-6-18-31(30)40-39-29-16-4-2-13-27(29)24-25-37(39)48-43(40)42(38)47;1-2-13-28-25-29(22-21-26(28)11-1)41-44(46-35-19-9-8-18-34(35)45-41)47-36-20-10-7-17-33(36)38-31-15-5-6-16-32(31)40-39-30-14-4-3-12-27(30)23-24-37(39)48-43(40)42(38)47;1-2-13-25(14-3-1)37-40(42-31-20-10-9-19-30(31)41-37)43-32-21-11-8-18-29(32)34-27-16-6-7-17-28(27)36-35-26-15-5-4-12-24(26)22-23-33(35)44-39(36)38(34)43/h1-27H;2*1-25H;1-23H
• InChIKey: BAGRMUNGHWIKSX-UHFFFAOYSA-N
• XLogP: 48.52
• TPSA: 149.12 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2511.02
LogP ≤ 5	48.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-(3-naphthalen-1-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-naphthalen-2-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The IUPAC name of 3-(3-naphthalen-1-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-naphthalen-2-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (CID 157286292) is 3-(3-naphthalen-1-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-naphthalen-2-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 3-(3-naphthalen-1-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-naphthalen-2-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The canonical SMILES for 3-(3-naphthalen-1-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-naphthalen-2-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is c1ccc(-c2nc3c(nc2-c2cccc(-n4c5ccccc5c5c6ccccc6c6c7cc8ccccc8cc7oc6c54)c2)oc2ccccc23)cc1.c1ccc(-c2nc3ccccc3nc2-n2c3ccccc3c3c4ccccc4c4c(sc5ccc6ccccc6c54)c32)cc1.c1ccc2c(-c3nc4ccccc4nc3-n3c4ccccc4c4c5ccccc5c5c(sc6ccc7ccccc7c65)c43)cccc2c1.c1ccc2cc(-c3nc4ccccc4nc3-n3c4ccccc4c4c5ccccc5c5c(sc6ccc7ccccc7c65)c43)ccc2c1.

What is the InChIKey of 3-(3-naphthalen-1-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-naphthalen-2-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The InChIKey is BAGRMUNGHWIKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3O2.2C44H25N3S.C40H23N3S/c1-2-13-28(14-3-1)43-44(50-48-45(49-43)36-22-9-11-24-39(36)53-48)31-17-12-18-32(25-31)51-38-23-10-8-21-35(38)41-33-19-6-7-20-34(33)42-37-26-29-15-4-5-16-30(29)27-40(37)52-47(42)46(41)51;1-3-15-28-26(12-1)14-11-20-32(28)41-44(46-35-22-9-8-21-34(35)45-41)47-36-23-10-7-19-33(36)38-30-17-5-6-18-31(30)40-39-29-16-4-2-13-27(29)24-25-37(39)48-43(40)42(38)47;1-2-13-28-25-29(22-21-26(28)11-1)41-44(46-35-19-9-8-18-34(35)45-41)47-36-20-10-7-17-33(36)38-31-15-5-6-16-32(31)40-39-30-14-4-3-12-27(30)23-24-37(39)48-43(40)42(38)47;1-2-13-25(14-3-1)37-40(42-31-20-10-9-19-30(31)41-37)43-32-21-11-8-18-29(32)34-27-16-6-7-17-28(27)36-35-26-15-5-4-12-24(26)22-23-33(35)44-39(36)38(34)43/h1-27H;2*1-25H;1-23H.

What are the key properties of 3-(3-naphthalen-1-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-naphthalen-2-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

3-(3-naphthalen-1-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-naphthalen-2-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 2511.02 g/mol, XLogP of 48.52, 9 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-naphthalen-1-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-naphthalen-2-ylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 157286292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).