6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene

C42H24S2 — CID 130212924

About 6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene

6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene (PubChem CID 130212924) has the molecular formula C42H24S2 and a molecular weight of 592.79 g/mol. Its IUPAC name is 6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene.

Molecular Properties

• Compound Name: 6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene
• PubChem CID: 130212924
• Molecular Formula: C42H24S2
• Molecular Weight: 592.79 g/mol
• Exact Mass: 592.13
• IUPAC Name: 6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)sc3ccc5ccc6sc7ccccc7c6c5c34)c3ccccc23)cc1
• InChI: InChI=1S/C42H24S2/c1-2-10-25(11-3-1)38-28-12-4-6-14-30(28)39(31-15-7-5-13-29(31)38)27-18-21-33-37(24-27)44-36-23-20-26-19-22-35-41(40(26)42(33)36)32-16-8-9-17-34(32)43-35/h1-24H
• InChIKey: BCRVVYKIMJTKCB-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.79
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene?

The IUPAC name of 6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene (CID 130212924) is 6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene.

What is the SMILES notation for 6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene?

The canonical SMILES for 6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene is c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)sc3ccc5ccc6sc7ccccc7c6c5c34)c3ccccc23)cc1.

What is the InChIKey of 6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene?

The InChIKey is BCRVVYKIMJTKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24S2/c1-2-10-25(11-3-1)38-28-12-4-6-14-30(28)39(31-15-7-5-13-29(31)38)27-18-21-33-37(24-27)44-36-23-20-26-19-22-35-41(40(26)42(33)36)32-16-8-9-17-34(32)43-35/h1-24H.

What are the key properties of 6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene?

6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene has a molecular weight of 592.79 g/mol, XLogP of 13.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene is sourced from PubChem (CID 130212924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).