6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene

C52H30OS — CID 130190593

About 6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene

6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene (PubChem CID 130190593) has the molecular formula C52H30OS and a molecular weight of 702.88 g/mol. Its IUPAC name is 6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene.

Molecular Properties

• Compound Name: 6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
• PubChem CID: 130190593
• Molecular Formula: C52H30OS
• Molecular Weight: 702.88 g/mol
• Exact Mass: 702.20
• IUPAC Name: 6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
• SMILES: c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)sc5ccc7oc8c9ccccc9ccc8c7c56)cc4)c4ccccc34)ccc2c1
• InChI: InChI=1S/C52H30OS/c1-2-11-35-29-37(22-19-31(35)9-1)49-41-15-7-5-13-39(41)48(40-14-6-8-16-42(40)49)34-20-17-32(18-21-34)36-24-25-43-47(30-36)54-46-28-27-45-50(51(43)46)44-26-23-33-10-3-4-12-38(33)52(44)53-45/h1-30H
• InChIKey: NQZIPXCMRIIGLR-UHFFFAOYSA-N
• XLogP: 15.57
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.88
LogP ≤ 5	15.57
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-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene?

The IUPAC name of 6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene (CID 130190593) is 6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene.

What is the SMILES notation for 6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene?

The canonical SMILES for 6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene is c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5ccc6c(c5)sc5ccc7oc8c9ccccc9ccc8c7c56)cc4)c4ccccc34)ccc2c1.

What is the InChIKey of 6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene?

The InChIKey is NQZIPXCMRIIGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30OS/c1-2-11-35-29-37(22-19-31(35)9-1)49-41-15-7-5-13-39(41)48(40-14-6-8-16-42(40)49)34-20-17-32(18-21-34)36-24-25-43-47(30-36)54-46-28-27-45-50(51(43)46)44-26-23-33-10-3-4-12-38(33)52(44)53-45/h1-30H.

What are the key properties of 6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene?

6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene has a molecular weight of 702.88 g/mol, XLogP of 15.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene is sourced from PubChem (CID 130190593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).