6-[10-(6-cyclohexa-1,3-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,6,8,11,13,15(23),17,19,21-decaene

C52H38OS — CID 163472427

About 6-[10-(6-cyclohexa-1,3-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,6,8,11,13,15(23),17,19,21-decaene

6-[10-(6-cyclohexa-1,3-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,6,8,11,13,15(23),17,19,21-decaene (PubChem CID 163472427) has the molecular formula C52H38OS and a molecular weight of 710.94 g/mol. Its IUPAC name is 6-[10-(6-cyclohexa-1,3-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,6,8,11,13,15(23),17,19,21-decaene.

Molecular Properties

• Compound Name: 6-[10-(6-cyclohexa-1,3-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,6,8,11,13,15(23),17,19,21-decaene
• PubChem CID: 163472427
• Molecular Formula: C52H38OS
• Molecular Weight: 710.94 g/mol
• Exact Mass: 710.26
• IUPAC Name: 6-[10-(6-cyclohexa-1,3-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,6,8,11,13,15(23),17,19,21-decaene
• SMILES: C1=CCCC(C2=CC3=CC=C(c4c5ccccc5c(C5=CC=C6Oc7cc8cc9sc%10ccccc%10c9cc8cc7C6C5)c5ccccc45)CC3CC2)=C1
• InChI: InChI=1S/C52H38OS/c1-2-10-31(11-3-1)32-18-19-34-25-35(21-20-33(34)24-32)51-40-13-4-6-15-42(40)52(43-16-7-5-14-41(43)51)36-22-23-47-44(26-36)45-27-37-28-46-39-12-8-9-17-49(39)54-50(46)30-38(37)29-48(45)53-47/h1-2,4-10,12-17,20-24,27-30,34,44H,3,11,18-19,25-26H2
• InChIKey: LMIZOJLHJCYMTB-UHFFFAOYSA-N
• XLogP: 14.69
• TPSA: 9.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.94
LogP ≤ 5	14.69
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-(6-cyclohexa-1,3-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,6,8,11,13,15(23),17,19,21-decaene?

The IUPAC name of 6-[10-(6-cyclohexa-1,3-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,6,8,11,13,15(23),17,19,21-decaene (CID 163472427) is 6-[10-(6-cyclohexa-1,3-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,6,8,11,13,15(23),17,19,21-decaene.

What is the SMILES notation for 6-[10-(6-cyclohexa-1,3-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,6,8,11,13,15(23),17,19,21-decaene?

The canonical SMILES for 6-[10-(6-cyclohexa-1,3-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,6,8,11,13,15(23),17,19,21-decaene is C1=CCCC(C2=CC3=CC=C(c4c5ccccc5c(C5=CC=C6Oc7cc8cc9sc%10ccccc%10c9cc8cc7C6C5)c5ccccc45)CC3CC2)=C1.

What is the InChIKey of 6-[10-(6-cyclohexa-1,3-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,6,8,11,13,15(23),17,19,21-decaene?

The InChIKey is LMIZOJLHJCYMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38OS/c1-2-10-31(11-3-1)32-18-19-34-25-35(21-20-33(34)24-32)51-40-13-4-6-15-42(40)52(43-16-7-5-14-41(43)51)36-22-23-47-44(26-36)45-27-37-28-46-39-12-8-9-17-49(39)54-50(46)30-38(37)29-48(45)53-47/h1-2,4-10,12-17,20-24,27-30,34,44H,3,11,18-19,25-26H2.

What are the key properties of 6-[10-(6-cyclohexa-1,3-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,6,8,11,13,15(23),17,19,21-decaene?

6-[10-(6-cyclohexa-1,3-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,6,8,11,13,15(23),17,19,21-decaene has a molecular weight of 710.94 g/mol, XLogP of 14.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[10-(6-cyclohexa-1,3-dien-1-yl-1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]-10-oxa-16-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,6,8,11,13,15(23),17,19,21-decaene is sourced from PubChem (CID 163472427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).