3,3-dimethyl-7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene

C55H36S — CID 130189757

About 3,3-dimethyl-7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene

3,3-dimethyl-7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene (PubChem CID 130189757) has the molecular formula C55H36S and a molecular weight of 728.96 g/mol. Its IUPAC name is 3,3-dimethyl-7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 3,3-dimethyl-7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene
• PubChem CID: 130189757
• Molecular Formula: C55H36S
• Molecular Weight: 728.96 g/mol
• Exact Mass: 728.25
• IUPAC Name: 3,3-dimethyl-7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene
• SMILES: CC1(C)c2ccc(-c3c4ccccc4c(-c4ccc5cc(-c6ccccc6)ccc5c4)c4ccccc34)cc2-c2ccc3c(sc4c5ccccc5ccc34)c21
• InChI: InChI=1S/C55H36S/c1-55(2)49-29-25-39(32-48(49)45-27-28-47-46-26-24-34-14-6-7-15-40(34)53(46)56-54(47)52(45)55)51-43-18-10-8-16-41(43)50(42-17-9-11-19-44(42)51)38-23-22-36-30-35(20-21-37(36)31-38)33-12-4-3-5-13-33/h3-32H,1-2H3
• InChIKey: GYHLIVWHBBVSHV-UHFFFAOYSA-N
• XLogP: 15.97
• 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	728.96
LogP ≤ 5	15.97
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 3,3-dimethyl-7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene?

The IUPAC name of 3,3-dimethyl-7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene (CID 130189757) is 3,3-dimethyl-7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene.

What is the SMILES notation for 3,3-dimethyl-7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene?

The canonical SMILES for 3,3-dimethyl-7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene is CC1(C)c2ccc(-c3c4ccccc4c(-c4ccc5cc(-c6ccccc6)ccc5c4)c4ccccc34)cc2-c2ccc3c(sc4c5ccccc5ccc34)c21.

What is the InChIKey of 3,3-dimethyl-7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene?

The InChIKey is GYHLIVWHBBVSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36S/c1-55(2)49-29-25-39(32-48(49)45-27-28-47-46-26-24-34-14-6-7-15-40(34)53(46)56-54(47)52(45)55)51-43-18-10-8-16-41(43)50(42-17-9-11-19-44(42)51)38-23-22-36-30-35(20-21-37(36)31-38)33-12-4-3-5-13-33/h3-32H,1-2H3.

What are the key properties of 3,3-dimethyl-7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene?

3,3-dimethyl-7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene has a molecular weight of 728.96 g/mol, XLogP of 15.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 130189757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).