21-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene

C54H30O2S — CID 130185860

About 21-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene

21-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene (PubChem CID 130185860) has the molecular formula C54H30O2S and a molecular weight of 742.90 g/mol. Its IUPAC name is 21-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 21-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
• PubChem CID: 130185860
• Molecular Formula: C54H30O2S
• Molecular Weight: 742.90 g/mol
• Exact Mass: 742.20
• IUPAC Name: 21-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
• SMILES: c1ccc2c(c1)oc1ccc(-c3c4ccccc4c(-c4ccc(-c5cc6oc7c(ccc8sc9ccccc9c87)c6c6ccccc56)cc4)c4ccccc34)cc12
• InChI: InChI=1S/C54H30O2S/c1-2-13-36-34(11-1)43(30-47-52(36)42-26-28-49-53(54(42)56-47)41-18-8-10-20-48(41)57-49)31-21-23-32(24-22-31)50-37-14-3-5-16-39(37)51(40-17-6-4-15-38(40)50)33-25-27-46-44(29-33)35-12-7-9-19-45(35)55-46/h1-30H
• InChIKey: XFRSRTHAMILZCE-UHFFFAOYSA-N
• XLogP: 16.31
• TPSA: 26.28 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.90
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?

The IUPAC name of 21-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene (CID 130185860) is 21-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene.

What is the SMILES notation for 21-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?

The canonical SMILES for 21-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene is c1ccc2c(c1)oc1ccc(-c3c4ccccc4c(-c4ccc(-c5cc6oc7c(ccc8sc9ccccc9c87)c6c6ccccc56)cc4)c4ccccc34)cc12.

What is the InChIKey of 21-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?

The InChIKey is XFRSRTHAMILZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30O2S/c1-2-13-36-34(11-1)43(30-47-52(36)42-26-28-49-53(54(42)56-47)41-18-8-10-20-48(41)57-49)31-21-23-32(24-22-31)50-37-14-3-5-16-39(37)51(40-17-6-4-15-38(40)50)33-25-27-46-44(29-33)35-12-7-9-19-45(35)55-46/h1-30H.

What are the key properties of 21-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?

21-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene has a molecular weight of 742.90 g/mol, XLogP of 16.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-24-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 130185860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).