3,3-dimethyl-16-[8-(10-phenylanthracen-9-yl)dibenzothiophen-4-yl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene

C57H36S2 — CID 130186231

About 3,3-dimethyl-16-[8-(10-phenylanthracen-9-yl)dibenzothiophen-4-yl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene

3,3-dimethyl-16-[8-(10-phenylanthracen-9-yl)dibenzothiophen-4-yl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene (PubChem CID 130186231) has the molecular formula C57H36S2 and a molecular weight of 785.05 g/mol. Its IUPAC name is 3,3-dimethyl-16-[8-(10-phenylanthracen-9-yl)dibenzothiophen-4-yl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 3,3-dimethyl-16-[8-(10-phenylanthracen-9-yl)dibenzothiophen-4-yl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene
• PubChem CID: 130186231
• Molecular Formula: C57H36S2
• Molecular Weight: 785.05 g/mol
• Exact Mass: 784.23
• IUPAC Name: 3,3-dimethyl-16-[8-(10-phenylanthracen-9-yl)dibenzothiophen-4-yl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene
• SMILES: CC1(C)c2ccccc2-c2ccc3sc4c(-c5cccc6c5sc5ccc(-c7c8ccccc8c(-c8ccccc8)c8ccccc78)cc56)c5ccccc5cc4c3c21
• InChI: InChI=1S/C57H36S2/c1-57(2)47-26-13-12-19-37(47)42-28-30-49-53(54(42)57)46-31-34-17-6-7-18-36(34)52(56(46)59-49)44-25-14-24-43-45-32-35(27-29-48(45)58-55(43)44)51-40-22-10-8-20-38(40)50(33-15-4-3-5-16-33)39-21-9-11-23-41(39)51/h3-32H,1-2H3
• InChIKey: HAXXOWACFGLPQM-UHFFFAOYSA-N
• XLogP: 17.19
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.05
LogP ≤ 5	17.19
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 3,3-dimethyl-16-[8-(10-phenylanthracen-9-yl)dibenzothiophen-4-yl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene?

The IUPAC name of 3,3-dimethyl-16-[8-(10-phenylanthracen-9-yl)dibenzothiophen-4-yl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene (CID 130186231) is 3,3-dimethyl-16-[8-(10-phenylanthracen-9-yl)dibenzothiophen-4-yl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene.

What is the SMILES notation for 3,3-dimethyl-16-[8-(10-phenylanthracen-9-yl)dibenzothiophen-4-yl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene?

The canonical SMILES for 3,3-dimethyl-16-[8-(10-phenylanthracen-9-yl)dibenzothiophen-4-yl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene is CC1(C)c2ccccc2-c2ccc3sc4c(-c5cccc6c5sc5ccc(-c7c8ccccc8c(-c8ccccc8)c8ccccc78)cc56)c5ccccc5cc4c3c21.

What is the InChIKey of 3,3-dimethyl-16-[8-(10-phenylanthracen-9-yl)dibenzothiophen-4-yl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene?

The InChIKey is HAXXOWACFGLPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36S2/c1-57(2)47-26-13-12-19-37(47)42-28-30-49-53(54(42)57)46-31-34-17-6-7-18-36(34)52(56(46)59-49)44-25-14-24-43-45-32-35(27-29-48(45)58-55(43)44)51-40-22-10-8-20-38(40)50(33-15-4-3-5-16-33)39-21-9-11-23-41(39)51/h3-32H,1-2H3.

What are the key properties of 3,3-dimethyl-16-[8-(10-phenylanthracen-9-yl)dibenzothiophen-4-yl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene?

3,3-dimethyl-16-[8-(10-phenylanthracen-9-yl)dibenzothiophen-4-yl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene has a molecular weight of 785.05 g/mol, XLogP of 17.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-16-[8-(10-phenylanthracen-9-yl)dibenzothiophen-4-yl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene is sourced from PubChem (CID 130186231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).