19-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-9-oxa-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,23-decaene

C42H28OS — CID 163973910

About 19-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-9-oxa-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,23-decaene

19-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-9-oxa-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,23-decaene (PubChem CID 163973910) has the molecular formula C42H28OS and a molecular weight of 580.75 g/mol. Its IUPAC name is 19-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-9-oxa-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,23-decaene.

Molecular Properties

• Compound Name: 19-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-9-oxa-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,23-decaene
• PubChem CID: 163973910
• Molecular Formula: C42H28OS
• Molecular Weight: 580.75 g/mol
• Exact Mass: 580.19
• IUPAC Name: 19-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-9-oxa-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,23-decaene
• SMILES: C1=CCCC(c2c3ccccc3c(C3=CC=C4Sc5c(ccc6c5ccc5oc7ccccc7c56)C4C3)c3ccccc23)=C1
• InChI: InChI=1S/C42H28OS/c1-2-10-25(11-3-1)39-27-12-4-6-14-29(27)40(30-15-7-5-13-28(30)39)26-18-23-38-35(24-26)33-20-19-31-32(42(33)44-38)21-22-37-41(31)34-16-8-9-17-36(34)43-37/h1-2,4-10,12-23,35H,3,11,24H2
• InChIKey: BIIPBKBBTWMYLG-UHFFFAOYSA-N
• XLogP: 12.34
• 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	580.75
LogP ≤ 5	12.34
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 19-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-9-oxa-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,23-decaene?

The IUPAC name of 19-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-9-oxa-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,23-decaene (CID 163973910) is 19-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-9-oxa-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,23-decaene.

What is the SMILES notation for 19-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-9-oxa-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,23-decaene?

The canonical SMILES for 19-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-9-oxa-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,23-decaene is C1=CCCC(c2c3ccccc3c(C3=CC=C4Sc5c(ccc6c5ccc5oc7ccccc7c56)C4C3)c3ccccc23)=C1.

What is the InChIKey of 19-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-9-oxa-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,23-decaene?

The InChIKey is BIIPBKBBTWMYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28OS/c1-2-10-25(11-3-1)39-27-12-4-6-14-29(27)40(30-15-7-5-13-28(30)39)26-18-23-38-35(24-26)33-20-19-31-32(42(33)44-38)21-22-37-41(31)34-16-8-9-17-36(34)43-37/h1-2,4-10,12-23,35H,3,11,24H2.

What are the key properties of 19-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-9-oxa-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,23-decaene?

19-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-9-oxa-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,23-decaene has a molecular weight of 580.75 g/mol, XLogP of 12.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-9-oxa-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,23-decaene is sourced from PubChem (CID 163973910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).