10-(10-phenylanthracen-9-yl)-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene

C44H26S — CID 153472047

About 10-(10-phenylanthracen-9-yl)-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene

10-(10-phenylanthracen-9-yl)-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene (PubChem CID 153472047) has the molecular formula C44H26S and a molecular weight of 586.76 g/mol. Its IUPAC name is 10-(10-phenylanthracen-9-yl)-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene.

Molecular Properties

• Compound Name: 10-(10-phenylanthracen-9-yl)-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene
• PubChem CID: 153472047
• Molecular Formula: C44H26S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.18
• IUPAC Name: 10-(10-phenylanthracen-9-yl)-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)c3ccccc3c3ccc5c6ccccc6sc5c34)c3ccccc23)cc1
• InChI: InChI=1S/C44H26S/c1-2-12-27(13-3-1)41-32-17-6-8-19-34(32)42(35-20-9-7-18-33(35)41)28-22-23-37-39(26-28)30-15-5-4-14-29(30)36-24-25-38-31-16-10-11-21-40(31)45-44(38)43(36)37/h1-26H
• InChIKey: BZUMGTMERXQJNG-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 10-(10-phenylanthracen-9-yl)-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene?

The IUPAC name of 10-(10-phenylanthracen-9-yl)-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene (CID 153472047) is 10-(10-phenylanthracen-9-yl)-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene.

What is the SMILES notation for 10-(10-phenylanthracen-9-yl)-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene?

The canonical SMILES for 10-(10-phenylanthracen-9-yl)-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene is c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)c3ccccc3c3ccc5c6ccccc6sc5c34)c3ccccc23)cc1.

What is the InChIKey of 10-(10-phenylanthracen-9-yl)-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene?

The InChIKey is BZUMGTMERXQJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26S/c1-2-12-27(13-3-1)41-32-17-6-8-19-34(32)42(35-20-9-7-18-33(35)41)28-22-23-37-39(26-28)30-15-5-4-14-29(30)36-24-25-38-31-16-10-11-21-40(31)45-44(38)43(36)37/h1-26H.

What are the key properties of 10-(10-phenylanthracen-9-yl)-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene?

10-(10-phenylanthracen-9-yl)-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene has a molecular weight of 586.76 g/mol, XLogP of 13.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(10-phenylanthracen-9-yl)-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaene is sourced from PubChem (CID 153472047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).