5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene

C55H42S — CID 163559245

About 5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene

5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene (PubChem CID 163559245) has the molecular formula C55H42S and a molecular weight of 735.01 g/mol. Its IUPAC name is 5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene.

Molecular Properties

• Compound Name: 5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene
• PubChem CID: 163559245
• Molecular Formula: C55H42S
• Molecular Weight: 735.01 g/mol
• Exact Mass: 734.30
• IUPAC Name: 5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene
• SMILES: CC1(C)C2=CCC(c3cccc(-c4c5ccccc5c(C5=CC=C6C=CCCC6C5)c5ccccc45)c3)C=C2c2c1ccc1cc3sc4ccccc4c3cc21
• InChI: InChI=1S/C55H42S/c1-55(2)48-26-24-36(30-47(48)54-45-32-46-40-16-9-10-21-50(40)56-51(46)31-37(45)25-27-49(54)55)35-14-11-15-38(29-35)52-41-17-5-7-19-43(41)53(44-20-8-6-18-42(44)52)39-23-22-33-12-3-4-13-34(33)28-39/h3,5-12,14-23,25-27,29-32,34,36H,4,13,24,28H2,1-2H3
• InChIKey: JEFKSFYUFMTGOH-UHFFFAOYSA-N
• XLogP: 15.65
• 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	735.01
LogP ≤ 5	15.65
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 5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene?

The IUPAC name of 5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene (CID 163559245) is 5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene.

What is the SMILES notation for 5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene?

The canonical SMILES for 5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene is CC1(C)C2=CCC(c3cccc(-c4c5ccccc5c(C5=CC=C6C=CCCC6C5)c5ccccc45)c3)C=C2c2c1ccc1cc3sc4ccccc4c3cc21.

What is the InChIKey of 5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene?

The InChIKey is JEFKSFYUFMTGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42S/c1-55(2)48-26-24-36(30-47(48)54-45-32-46-40-16-9-10-21-50(40)56-51(46)31-37(45)25-27-49(54)55)35-14-11-15-38(29-35)52-41-17-5-7-19-43(41)53(44-20-8-6-18-42(44)52)39-23-22-33-12-3-4-13-34(33)28-39/h3,5-12,14-23,25-27,29-32,34,36H,4,13,24,28H2,1-2H3.

What are the key properties of 5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene?

5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene has a molecular weight of 735.01 g/mol, XLogP of 15.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene is sourced from PubChem (CID 163559245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).