19-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16(21),17,19,22-undecaene

C54H30O2S — CID 130185559

About 19-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16(21),17,19,22-undecaene

19-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16(21),17,19,22-undecaene (PubChem CID 130185559) has the molecular formula C54H30O2S and a molecular weight of 742.90 g/mol. Its IUPAC name is 19-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16(21),17,19,22-undecaene.

Molecular Properties

• Compound Name: 19-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16(21),17,19,22-undecaene
• PubChem CID: 130185559
• Molecular Formula: C54H30O2S
• Molecular Weight: 742.90 g/mol
• Exact Mass: 742.20
• IUPAC Name: 19-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16(21),17,19,22-undecaene
• SMILES: c1ccc2c(c1)oc1c2ccc2oc3c4ccc(-c5ccc(-c6c7ccccc7c(-c7ccc8sc9ccccc9c8c7)c7ccccc67)cc5)cc4ccc3c21
• InChI: InChI=1S/C54H30O2S/c1-3-13-41-39(11-1)50(40-12-2-4-14-42(40)51(41)35-23-28-49-45(30-35)38-10-6-8-16-48(38)57-49)32-19-17-31(18-20-32)33-21-24-36-34(29-33)22-25-44-52-47(56-53(36)44)27-26-43-37-9-5-7-15-46(37)55-54(43)52/h1-30H
• InChIKey: PQSOCABAHKNZCJ-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 19-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16(21),17,19,22-undecaene?

The IUPAC name of 19-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16(21),17,19,22-undecaene (CID 130185559) is 19-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16(21),17,19,22-undecaene.

What is the SMILES notation for 19-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16(21),17,19,22-undecaene?

The canonical SMILES for 19-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16(21),17,19,22-undecaene is c1ccc2c(c1)oc1c2ccc2oc3c4ccc(-c5ccc(-c6c7ccccc7c(-c7ccc8sc9ccccc9c8c7)c7ccccc67)cc5)cc4ccc3c21.

What is the InChIKey of 19-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16(21),17,19,22-undecaene?

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

What are the key properties of 19-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16(21),17,19,22-undecaene?

19-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16(21),17,19,22-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 19-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-3,14-dioxahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16(21),17,19,22-undecaene is sourced from PubChem (CID 130185559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).