4-[10-(8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile;15-(10-phenanthren-2-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide

C₁₄₃H₈₃N₁₁O₈S₄ — CID 158004424

About 4-[10-(8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile;15-(10-phenanthren-2-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide

4-[10-(8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile;15-(10-phenanthren-2-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide (PubChem CID 158004424) has the molecular formula C₁₄₃H₈₃N₁₁O₈S₄ and a molecular weight of 2211.57 g/mol. Its IUPAC name is 4-[10-(8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile;15-(10-phenanthren-2-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide.

Molecular Properties

• Compound Name: 4-[10-(8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile;15-(10-phenanthren-2-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide
• PubChem CID: 158004424
• Molecular Formula: C₁₄₃H₈₃N₁₁O₈S₄
• Molecular Weight: 2211.57 g/mol
• Exact Mass: 2209.53
• IUPAC Name: 4-[10-(8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile;15-(10-phenanthren-2-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide
• SMILES: N#Cc1ccc(-c2c3ccccc3c(-c3nc4cccc5c4n3-c3ccccc3S5(=O)=O)c3ccccc23)cc1.O=S1(=O)c2ccccc2-n2c(-c3c4ccccc4c(-c4ccc5c(ccc6ccccc65)c4)c4ccccc34)nc3cccc1c32.O=S1(=O)c2ccccc2-n2c(-c3c4ccccc4c(-c4cccc5cccnc45)c4ccccc34)nc3cccc1c32.O=S1(=O)c2ccccc2-n2c(-c3c4ccccc4c(-c4cccnc4)c4ccccc34)nc3cccc1c32
• InChI: InChI=1S/C41H24N2O2S.C36H21N3O2S.C34H19N3O2S.C32H19N3O2S/c44-46(45)36-18-8-7-17-35(36)43-40-34(16-9-19-37(40)46)42-41(43)39-32-14-5-3-12-30(32)38(31-13-4-6-15-33(31)39)27-22-23-29-26(24-27)21-20-25-10-1-2-11-28(25)29;40-42(41)30-19-6-5-18-29(30)39-35-28(17-8-20-31(35)42)38-36(39)33-25-14-3-1-12-23(25)32(24-13-2-4-15-26(24)33)27-16-7-10-22-11-9-21-37-34(22)27;35-20-21-16-18-22(19-17-21)31-23-8-1-3-10-25(23)32(26-11-4-2-9-24(26)31)34-36-27-12-7-15-30-33(27)37(34)28-13-5-6-14-29(28)40(30,38)39;36-38(37)27-16-6-5-15-26(27)35-31-25(14-7-17-28(31)38)34-32(35)30-23-12-3-1-10-21(23)29(20-9-8-18-33-19-20)22-11-2-4-13-24(22)30/h1-24H;1-21H;1-19H;1-19H
• InChIKey: FECPUYZMSJLSCD-UHFFFAOYSA-N
• XLogP: 33.37
• TPSA: 257.41 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2211.57
LogP ≤ 5	33.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[10-(8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile;15-(10-phenanthren-2-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide?

The IUPAC name of 4-[10-(8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile;15-(10-phenanthren-2-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide (CID 158004424) is 4-[10-(8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile;15-(10-phenanthren-2-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide.

What is the SMILES notation for 4-[10-(8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile;15-(10-phenanthren-2-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide?

The canonical SMILES for 4-[10-(8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile;15-(10-phenanthren-2-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide is N#Cc1ccc(-c2c3ccccc3c(-c3nc4cccc5c4n3-c3ccccc3S5(=O)=O)c3ccccc23)cc1.O=S1(=O)c2ccccc2-n2c(-c3c4ccccc4c(-c4ccc5c(ccc6ccccc65)c4)c4ccccc34)nc3cccc1c32.O=S1(=O)c2ccccc2-n2c(-c3c4ccccc4c(-c4cccc5cccnc45)c4ccccc34)nc3cccc1c32.O=S1(=O)c2ccccc2-n2c(-c3c4ccccc4c(-c4cccnc4)c4ccccc34)nc3cccc1c32.

What is the InChIKey of 4-[10-(8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile;15-(10-phenanthren-2-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide?

The InChIKey is FECPUYZMSJLSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N2O2S.C36H21N3O2S.C34H19N3O2S.C32H19N3O2S/c44-46(45)36-18-8-7-17-35(36)43-40-34(16-9-19-37(40)46)42-41(43)39-32-14-5-3-12-30(32)38(31-13-4-6-15-33(31)39)27-22-23-29-26(24-27)21-20-25-10-1-2-11-28(25)29;40-42(41)30-19-6-5-18-29(30)39-35-28(17-8-20-31(35)42)38-36(39)33-25-14-3-1-12-23(25)32(24-13-2-4-15-26(24)33)27-16-7-10-22-11-9-21-37-34(22)27;35-20-21-16-18-22(19-17-21)31-23-8-1-3-10-25(23)32(26-11-4-2-9-24(26)31)34-36-27-12-7-15-30-33(27)37(34)28-13-5-6-14-29(28)40(30,38)39;36-38(37)27-16-6-5-15-26(27)35-31-25(14-7-17-28(31)38)34-32(35)30-23-12-3-1-10-21(23)29(20-9-8-18-33-19-20)22-11-2-4-13-24(22)30/h1-24H;1-21H;1-19H;1-19H.

What are the key properties of 4-[10-(8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile;15-(10-phenanthren-2-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide?

4-[10-(8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile;15-(10-phenanthren-2-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide has a molecular weight of 2211.57 g/mol, XLogP of 33.37, 8 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(8,8-dioxo-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-15-yl)anthracen-9-yl]benzonitrile;15-(10-phenanthren-2-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-pyridin-3-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide;15-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene 8,8-dioxide is sourced from PubChem (CID 158004424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158004424 — identifiers, structure, computed properties (public domain)

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