2-[10-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]anthracen-9-yl]dibenzofuran

C52H30OS — CID 130189070

About 2-[10-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]anthracen-9-yl]dibenzofuran

2-[10-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]anthracen-9-yl]dibenzofuran (PubChem CID 130189070) has the molecular formula C52H30OS and a molecular weight of 702.88 g/mol. Its IUPAC name is 2-[10-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 2-[10-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]anthracen-9-yl]dibenzofuran
• PubChem CID: 130189070
• Molecular Formula: C52H30OS
• Molecular Weight: 702.88 g/mol
• Exact Mass: 702.20
• IUPAC Name: 2-[10-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]anthracen-9-yl]dibenzofuran
• SMILES: c1ccc2c(c1)ccc1c2sc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc6oc7ccccc7c6c5)c5ccccc45)cc3)c3ccccc3c21
• InChI: InChI=1S/C52H30OS/c1-2-12-35-31(11-1)25-27-43-51-38-15-4-3-13-36(38)44(30-48(51)54-52(35)43)32-21-23-33(24-22-32)49-39-16-5-7-18-41(39)50(42-19-8-6-17-40(42)49)34-26-28-47-45(29-34)37-14-9-10-20-46(37)53-47/h1-30H
• InChIKey: YXQMGJUQZRFFLE-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 2-[10-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]anthracen-9-yl]dibenzofuran?

The IUPAC name of 2-[10-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]anthracen-9-yl]dibenzofuran (CID 130189070) is 2-[10-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]anthracen-9-yl]dibenzofuran.

What is the SMILES notation for 2-[10-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]anthracen-9-yl]dibenzofuran?

The canonical SMILES for 2-[10-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]anthracen-9-yl]dibenzofuran is c1ccc2c(c1)ccc1c2sc2cc(-c3ccc(-c4c5ccccc5c(-c5ccc6oc7ccccc7c6c5)c5ccccc45)cc3)c3ccccc3c21.

What is the InChIKey of 2-[10-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]anthracen-9-yl]dibenzofuran?

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

What are the key properties of 2-[10-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]anthracen-9-yl]dibenzofuran?

2-[10-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]anthracen-9-yl]dibenzofuran 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 2-[10-[4-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 130189070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).