20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene

C42H24OS — CID 163891654

About 20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene

20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene (PubChem CID 163891654) has the molecular formula C42H24OS and a molecular weight of 576.72 g/mol. Its IUPAC name is 20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene.

Molecular Properties

• Compound Name: 20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene
• PubChem CID: 163891654
• Molecular Formula: C42H24OS
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.15
• IUPAC Name: 20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccc4sc5cc6cc7oc8ccccc8c7cc6cc5c4c3)c3ccccc23)cc1
• InChI: InChI=1S/C42H24OS/c1-2-10-25(11-3-1)41-30-13-4-6-15-32(30)42(33-16-7-5-14-31(33)41)26-18-19-39-35(20-26)36-22-27-21-34-29-12-8-9-17-37(29)43-38(34)23-28(27)24-40(36)44-39/h1-24H
• InChIKey: IIVZOQFOWZFCPC-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	12.75
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 20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene?

The IUPAC name of 20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene (CID 163891654) is 20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene.

What is the SMILES notation for 20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene?

The canonical SMILES for 20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene is c1ccc(-c2c3ccccc3c(-c3ccc4sc5cc6cc7oc8ccccc8c7cc6cc5c4c3)c3ccccc23)cc1.

What is the InChIKey of 20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene?

The InChIKey is IIVZOQFOWZFCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24OS/c1-2-10-25(11-3-1)41-30-13-4-6-15-32(30)42(33-16-7-5-14-31(33)41)26-18-19-39-35(20-26)36-22-27-21-34-29-12-8-9-17-37(29)43-38(34)23-28(27)24-40(36)44-39/h1-24H.

What are the key properties of 20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene?

20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene has a molecular weight of 576.72 g/mol, XLogP of 12.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene is sourced from PubChem (CID 163891654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).