15-phenyl-5-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide

C42H25N3O2S — CID 122486372

About 15-phenyl-5-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide

15-phenyl-5-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide (PubChem CID 122486372) has the molecular formula C42H25N3O2S and a molecular weight of 635.75 g/mol. Its IUPAC name is 15-phenyl-5-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide.

Molecular Properties

• Compound Name: 15-phenyl-5-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
• PubChem CID: 122486372
• Molecular Formula: C42H25N3O2S
• Molecular Weight: 635.75 g/mol
• Exact Mass: 635.17
• IUPAC Name: 15-phenyl-5-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
• SMILES: O=S1(=O)c2cc(-c3c4ccccc4c(-c4cccc5cccnc45)c4ccccc34)ccc2-n2c(-c3ccccc3)nc3cccc1c32
• InChI: InChI=1S/C42H25N3O2S/c46-48(47)36-21-9-20-34-41(36)45(42(44-34)27-11-2-1-3-12-27)35-23-22-28(25-37(35)48)38-29-15-4-6-17-31(29)39(32-18-7-5-16-30(32)38)33-19-8-13-26-14-10-24-43-40(26)33/h1-25H
• InChIKey: MASPTTCCWXEMGS-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 64.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.75
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-phenyl-5-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

The IUPAC name of 15-phenyl-5-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide (CID 122486372) is 15-phenyl-5-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide.

What is the SMILES notation for 15-phenyl-5-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

The canonical SMILES for 15-phenyl-5-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide is O=S1(=O)c2cc(-c3c4ccccc4c(-c4cccc5cccnc45)c4ccccc34)ccc2-n2c(-c3ccccc3)nc3cccc1c32.

What is the InChIKey of 15-phenyl-5-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

The InChIKey is MASPTTCCWXEMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3O2S/c46-48(47)36-21-9-20-34-41(36)45(42(44-34)27-11-2-1-3-12-27)35-23-22-28(25-37(35)48)38-29-15-4-6-17-31(29)39(32-18-7-5-16-30(32)38)33-19-8-13-26-14-10-24-43-40(26)33/h1-25H.

What are the key properties of 15-phenyl-5-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?

15-phenyl-5-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide has a molecular weight of 635.75 g/mol, XLogP of 10.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-phenyl-5-(10-quinolin-8-ylanthracen-9-yl)-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide is sourced from PubChem (CID 122486372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).