18-[4-(10-dibenzothiophen-3-ylanthracen-9-yl)phenyl]-3,3-dimethyl-24-oxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene

C57H36OS — CID 130186204

About 18-[4-(10-dibenzothiophen-3-ylanthracen-9-yl)phenyl]-3,3-dimethyl-24-oxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene

18-[4-(10-dibenzothiophen-3-ylanthracen-9-yl)phenyl]-3,3-dimethyl-24-oxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene (PubChem CID 130186204) has the molecular formula C57H36OS and a molecular weight of 768.98 g/mol. Its IUPAC name is 18-[4-(10-dibenzothiophen-3-ylanthracen-9-yl)phenyl]-3,3-dimethyl-24-oxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 18-[4-(10-dibenzothiophen-3-ylanthracen-9-yl)phenyl]-3,3-dimethyl-24-oxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
• PubChem CID: 130186204
• Molecular Formula: C57H36OS
• Molecular Weight: 768.98 g/mol
• Exact Mass: 768.25
• IUPAC Name: 18-[4-(10-dibenzothiophen-3-ylanthracen-9-yl)phenyl]-3,3-dimethyl-24-oxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
• SMILES: CC1(C)c2ccccc2-c2ccc3c(oc4cc5ccc(-c6ccc(-c7c8ccccc8c(-c8ccc9c(c8)sc8ccccc89)c8ccccc78)cc6)cc5cc43)c21
• InChI: InChI=1S/C57H36OS/c1-57(2)49-17-9-7-11-39(49)46-27-28-47-48-30-38-29-35(23-24-36(38)31-50(48)58-56(47)55(46)57)33-19-21-34(22-20-33)53-42-13-3-5-15-44(42)54(45-16-6-4-14-43(45)53)37-25-26-41-40-12-8-10-18-51(40)59-52(41)32-37/h3-32H,1-2H3
• InChIKey: LGZZUOZLYFMNTK-UHFFFAOYSA-N
• XLogP: 16.72
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.98
LogP ≤ 5	16.72
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 18-[4-(10-dibenzothiophen-3-ylanthracen-9-yl)phenyl]-3,3-dimethyl-24-oxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?

The IUPAC name of 18-[4-(10-dibenzothiophen-3-ylanthracen-9-yl)phenyl]-3,3-dimethyl-24-oxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene (CID 130186204) is 18-[4-(10-dibenzothiophen-3-ylanthracen-9-yl)phenyl]-3,3-dimethyl-24-oxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene.

What is the SMILES notation for 18-[4-(10-dibenzothiophen-3-ylanthracen-9-yl)phenyl]-3,3-dimethyl-24-oxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?

The canonical SMILES for 18-[4-(10-dibenzothiophen-3-ylanthracen-9-yl)phenyl]-3,3-dimethyl-24-oxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene is CC1(C)c2ccccc2-c2ccc3c(oc4cc5ccc(-c6ccc(-c7c8ccccc8c(-c8ccc9c(c8)sc8ccccc89)c8ccccc78)cc6)cc5cc43)c21.

What is the InChIKey of 18-[4-(10-dibenzothiophen-3-ylanthracen-9-yl)phenyl]-3,3-dimethyl-24-oxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?

The InChIKey is LGZZUOZLYFMNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36OS/c1-57(2)49-17-9-7-11-39(49)46-27-28-47-48-30-38-29-35(23-24-36(38)31-50(48)58-56(47)55(46)57)33-19-21-34(22-20-33)53-42-13-3-5-15-44(42)54(45-16-6-4-14-43(45)53)37-25-26-41-40-12-8-10-18-51(40)59-52(41)32-37/h3-32H,1-2H3.

What are the key properties of 18-[4-(10-dibenzothiophen-3-ylanthracen-9-yl)phenyl]-3,3-dimethyl-24-oxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?

18-[4-(10-dibenzothiophen-3-ylanthracen-9-yl)phenyl]-3,3-dimethyl-24-oxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene has a molecular weight of 768.98 g/mol, XLogP of 16.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(10-dibenzothiophen-3-ylanthracen-9-yl)phenyl]-3,3-dimethyl-24-oxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 130186204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).