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

C170H96N12S5 — CID 158772438

About 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

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 (PubChem CID 158772438) has the molecular formula C170H96N12S5 and a molecular weight of 2472.09 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158772438
• Molecular Formula: C170H96N12S5
• Molecular Weight: 2472.09 g/mol
• Exact Mass: 2469.68
• IUPAC Name: 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
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc3ccccc3nc2-n2c3cc4c(cc3c3c5ccccc5ccc32)sc2c3ccccc3ccc42)c([2H])c1[2H].c1ccc(-c2nc3ccccc3nc2-n2c3cc4c(cc3c3c5ccccc5ccc32)sc2c3ccccc3ccc42)cc1.c1ccc(-c2nc3sc4ccccc4c3nc2-n2c3cc4c(cc3c3c5ccccc5ccc32)sc2c3ccccc3ccc42)cc1.c1ccc2cc(-c3nc4ccc5ccccc5c4nc3-n3c4cc5c(cc4c4c6ccccc6ccc43)sc3c4ccccc4ccc53)ccc2c1
• InChI: InChI=1S/C48H27N3S.C42H23N3S2.2C40H23N3S/c1-2-13-32-25-33(18-17-28(32)9-1)45-48(50-46-35-15-7-4-11-30(35)20-23-40(46)49-45)51-41-24-21-29-10-3-6-14-34(29)44(41)39-27-43-38(26-42(39)51)37-22-19-31-12-5-8-16-36(31)47(37)52-43;1-2-12-26(13-3-1)38-41(43-39-30-16-8-9-17-35(30)47-42(39)44-38)45-33-21-19-24-10-4-6-14-27(24)37(33)32-23-36-31(22-34(32)45)29-20-18-25-11-5-7-15-28(25)40(29)46-36;2*1-2-12-26(13-3-1)38-40(42-33-17-9-8-16-32(33)41-38)43-34-21-19-24-10-4-6-14-27(24)37(34)31-23-36-30(22-35(31)43)29-20-18-25-11-5-7-15-28(25)39(29)44-36/h1-27H;1-23H;2*1-23H/i;;1D,2D,3D,12D,13D
• InChIKey: IQATZFIACZCTKG-ORHVGLRFSA-N
• XLogP: 47.79
• TPSA: 122.84 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2472.09
LogP ≤ 5	47.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2nc3ccccc3nc2-n2c3cc4c(cc3c3c5ccccc5ccc32)sc2c3ccccc3ccc42)c([2H])c1[2H].c1ccc(-c2nc3ccccc3nc2-n2c3cc4c(cc3c3c5ccccc5ccc32)sc2c3ccccc3ccc42)cc1.c1ccc(-c2nc3sc4ccccc4c3nc2-n2c3cc4c(cc3c3c5ccccc5ccc32)sc2c3ccccc3ccc42)cc1.c1ccc2cc(-c3nc4ccc5ccccc5c4nc3-n3c4cc5c(cc4c4c6ccccc6ccc43)sc3c4ccccc4ccc53)ccc2c1.

What is the InChIKey of 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?

The InChIKey is IQATZFIACZCTKG-ORHVGLRFSA-N. The full InChI is InChI=1S/C48H27N3S.C42H23N3S2.2C40H23N3S/c1-2-13-32-25-33(18-17-28(32)9-1)45-48(50-46-35-15-7-4-11-30(35)20-23-40(46)49-45)51-41-24-21-29-10-3-6-14-34(29)44(41)39-27-43-38(26-42(39)51)37-22-19-31-12-5-8-16-36(31)47(37)52-43;1-2-12-26(13-3-1)38-41(43-39-30-16-8-9-17-35(30)47-42(39)44-38)45-33-21-19-24-10-4-6-14-27(24)37(33)32-23-36-31(22-34(32)45)29-20-18-25-11-5-7-15-28(25)40(29)46-36;2*1-2-12-26(13-3-1)38-40(42-33-17-9-8-16-32(33)41-38)43-34-21-19-24-10-4-6-14-27(24)37(34)31-23-36-30(22-35(31)43)29-20-18-25-11-5-7-15-28(25)39(29)44-36/h1-27H;1-23H;2*1-23H/i;;1D,2D,3D,12D,13D;.

What are the key properties of 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?

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 has a molecular weight of 2472.09 g/mol, XLogP of 47.79, 8 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158772438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).