16,16-dimethyl-7-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5(10),6,8,13,15(23),17,19,21-undecaene

C59H38S — CID 130186080

About 16,16-dimethyl-7-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5(10),6,8,13,15(23),17,19,21-undecaene

16,16-dimethyl-7-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5(10),6,8,13,15(23),17,19,21-undecaene (PubChem CID 130186080) has the molecular formula C59H38S and a molecular weight of 779.02 g/mol. Its IUPAC name is 16,16-dimethyl-7-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5(10),6,8,13,15(23),17,19,21-undecaene.

Molecular Properties

• Compound Name: 16,16-dimethyl-7-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5(10),6,8,13,15(23),17,19,21-undecaene
• PubChem CID: 130186080
• Molecular Formula: C59H38S
• Molecular Weight: 779.02 g/mol
• Exact Mass: 778.27
• IUPAC Name: 16,16-dimethyl-7-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5(10),6,8,13,15(23),17,19,21-undecaene
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)sc1c2ccc(-c4ccc5cc(-c6c7ccccc7c(-c7cccc8ccccc78)c7ccccc67)ccc5c4)cc2ccc31
• InChI: InChI=1S/C59H38S/c1-59(2)53-21-10-9-15-44(53)51-33-52-50-29-27-40-31-39(26-28-43(40)58(50)60-55(52)34-54(51)59)36-22-23-38-32-41(25-24-37(38)30-36)56-46-16-5-7-18-48(46)57(49-19-8-6-17-47(49)56)45-20-11-13-35-12-3-4-14-42(35)45/h3-34H,1-2H3
• InChIKey: BTGKIUXQGRAVKQ-UHFFFAOYSA-N
• XLogP: 17.13
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.02
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16,16-dimethyl-7-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5(10),6,8,13,15(23),17,19,21-undecaene?

The IUPAC name of 16,16-dimethyl-7-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5(10),6,8,13,15(23),17,19,21-undecaene (CID 130186080) is 16,16-dimethyl-7-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5(10),6,8,13,15(23),17,19,21-undecaene.

What is the SMILES notation for 16,16-dimethyl-7-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5(10),6,8,13,15(23),17,19,21-undecaene?

The canonical SMILES for 16,16-dimethyl-7-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5(10),6,8,13,15(23),17,19,21-undecaene is CC1(C)c2ccccc2-c2cc3c(cc21)sc1c2ccc(-c4ccc5cc(-c6c7ccccc7c(-c7cccc8ccccc78)c7ccccc67)ccc5c4)cc2ccc31.

What is the InChIKey of 16,16-dimethyl-7-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5(10),6,8,13,15(23),17,19,21-undecaene?

The InChIKey is BTGKIUXQGRAVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38S/c1-59(2)53-21-10-9-15-44(53)51-33-52-50-29-27-40-31-39(26-28-43(40)58(50)60-55(52)34-54(51)59)36-22-23-38-32-41(25-24-37(38)30-36)56-46-16-5-7-18-48(46)57(49-19-8-6-17-47(49)56)45-20-11-13-35-12-3-4-14-42(35)45/h3-34H,1-2H3.

What are the key properties of 16,16-dimethyl-7-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5(10),6,8,13,15(23),17,19,21-undecaene?

16,16-dimethyl-7-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5(10),6,8,13,15(23),17,19,21-undecaene has a molecular weight of 779.02 g/mol, XLogP of 17.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 16,16-dimethyl-7-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5(10),6,8,13,15(23),17,19,21-undecaene is sourced from PubChem (CID 130186080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).