4-(9,10-diphenylanthracen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

C39H24N2S — CID 134389183

About 4-(9,10-diphenylanthracen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

4-(9,10-diphenylanthracen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (PubChem CID 134389183) has the molecular formula C39H24N2S and a molecular weight of 552.70 g/mol. Its IUPAC name is 4-(9,10-diphenylanthracen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.

Molecular Properties

• Compound Name: 4-(9,10-diphenylanthracen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
• PubChem CID: 134389183
• Molecular Formula: C39H24N2S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.17
• IUPAC Name: 4-(9,10-diphenylanthracen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc(-c4ccc5nc6c7ccccc7sc6n5c4)ccc23)cc1
• InChI: InChI=1S/C39H24N2S/c1-3-11-25(12-4-1)36-29-15-7-8-16-30(29)37(26-13-5-2-6-14-26)33-23-27(19-21-31(33)36)28-20-22-35-40-38-32-17-9-10-18-34(32)42-39(38)41(35)24-28/h1-24H
• InChIKey: PERPITFGTIDTRY-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 17.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(9,10-diphenylanthracen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?

The IUPAC name of 4-(9,10-diphenylanthracen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (CID 134389183) is 4-(9,10-diphenylanthracen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.

What is the SMILES notation for 4-(9,10-diphenylanthracen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?

The canonical SMILES for 4-(9,10-diphenylanthracen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc(-c4ccc5nc6c7ccccc7sc6n5c4)ccc23)cc1.

What is the InChIKey of 4-(9,10-diphenylanthracen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?

The InChIKey is PERPITFGTIDTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2S/c1-3-11-25(12-4-1)36-29-15-7-8-16-30(29)37(26-13-5-2-6-14-26)33-23-27(19-21-31(33)36)28-20-22-35-40-38-32-17-9-10-18-34(32)42-39(38)41(35)24-28/h1-24H.

What are the key properties of 4-(9,10-diphenylanthracen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?

4-(9,10-diphenylanthracen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene has a molecular weight of 552.70 g/mol, XLogP of 11.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(9,10-diphenylanthracen-2-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is sourced from PubChem (CID 134389183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).