16,16-dimethyl-20-[5-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,21,23-decaene

C55H40S — CID 163803681

About 16,16-dimethyl-20-[5-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,21,23-decaene

16,16-dimethyl-20-[5-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,21,23-decaene (PubChem CID 163803681) has the molecular formula C55H40S and a molecular weight of 732.99 g/mol. Its IUPAC name is 16,16-dimethyl-20-[5-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,21,23-decaene.

Molecular Properties

• Compound Name: 16,16-dimethyl-20-[5-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,21,23-decaene
• PubChem CID: 163803681
• Molecular Formula: C55H40S
• Molecular Weight: 732.99 g/mol
• Exact Mass: 732.29
• IUPAC Name: 16,16-dimethyl-20-[5-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,21,23-decaene
• SMILES: CC1(C)C2=CCC(C3=CCCC(c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)=C3)C=C2c2cc3cc4c(cc3cc21)sc1ccccc14
• InChI: InChI=1S/C55H40S/c1-55(2)49-26-25-35(28-46(49)47-29-37-30-48-40-18-9-10-24-51(40)56-52(48)32-38(37)31-50(47)55)34-15-11-16-36(27-34)53-42-19-5-7-21-44(42)54(45-22-8-6-20-43(45)53)41-23-12-14-33-13-3-4-17-39(33)41/h3-10,12-15,17-24,26-32,35H,11,16,25H2,1-2H3
• InChIKey: CVNXSKBBWRWRPJ-UHFFFAOYSA-N
• XLogP: 15.76
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.99
LogP ≤ 5	15.76
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-20-[5-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,21,23-decaene?

The IUPAC name of 16,16-dimethyl-20-[5-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,21,23-decaene (CID 163803681) is 16,16-dimethyl-20-[5-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,21,23-decaene.

What is the SMILES notation for 16,16-dimethyl-20-[5-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,21,23-decaene?

The canonical SMILES for 16,16-dimethyl-20-[5-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,21,23-decaene is CC1(C)C2=CCC(C3=CCCC(c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)=C3)C=C2c2cc3cc4c(cc3cc21)sc1ccccc14.

What is the InChIKey of 16,16-dimethyl-20-[5-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,21,23-decaene?

The InChIKey is CVNXSKBBWRWRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40S/c1-55(2)49-26-25-35(28-46(49)47-29-37-30-48-40-18-9-10-24-51(40)56-52(48)32-38(37)31-50(47)55)34-15-11-16-36(27-34)53-42-19-5-7-21-44(42)54(45-22-8-6-20-43(45)53)41-23-12-14-33-13-3-4-17-39(33)41/h3-10,12-15,17-24,26-32,35H,11,16,25H2,1-2H3.

What are the key properties of 16,16-dimethyl-20-[5-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,21,23-decaene?

16,16-dimethyl-20-[5-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,21,23-decaene has a molecular weight of 732.99 g/mol, XLogP of 15.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 16,16-dimethyl-20-[5-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-1,5-dien-1-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,21,23-decaene is sourced from PubChem (CID 163803681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).