7-[4-(10-phenylanthracen-9-yl)phenyl]-3,23-dithiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene

C48H28S2 — CID 130213013

About 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,23-dithiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene

7-[4-(10-phenylanthracen-9-yl)phenyl]-3,23-dithiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene (PubChem CID 130213013) has the molecular formula C48H28S2 and a molecular weight of 668.89 g/mol. Its IUPAC name is 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,23-dithiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene.

Molecular Properties

• Compound Name: 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,23-dithiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene
• PubChem CID: 130213013
• Molecular Formula: C48H28S2
• Molecular Weight: 668.89 g/mol
• Exact Mass: 668.16
• IUPAC Name: 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,23-dithiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5sc6c(ccc7ccc8c9ccccc9sc8c76)c5c4)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C48H28S2/c1-2-10-30(11-3-1)44-35-13-4-6-15-37(35)45(38-16-7-5-14-36(38)44)31-20-18-29(19-21-31)33-24-27-43-41(28-33)40-26-23-32-22-25-39-34-12-8-9-17-42(34)49-47(39)46(32)48(40)50-43/h1-28H
• InChIKey: RIKMRKXTTCMECL-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.89
LogP ≤ 5	14.88
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 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,23-dithiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene?

The IUPAC name of 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,23-dithiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene (CID 130213013) is 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,23-dithiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene.

What is the SMILES notation for 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,23-dithiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene?

The canonical SMILES for 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,23-dithiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene is c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5sc6c(ccc7ccc8c9ccccc9sc8c76)c5c4)cc3)c3ccccc23)cc1.

What is the InChIKey of 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,23-dithiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene?

The InChIKey is RIKMRKXTTCMECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28S2/c1-2-10-30(11-3-1)44-35-13-4-6-15-37(35)45(38-16-7-5-14-36(38)44)31-20-18-29(19-21-31)33-24-27-43-41(28-33)40-26-23-32-22-25-39-34-12-8-9-17-42(34)49-47(39)46(32)48(40)50-43/h1-28H.

What are the key properties of 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,23-dithiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene?

7-[4-(10-phenylanthracen-9-yl)phenyl]-3,23-dithiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene has a molecular weight of 668.89 g/mol, XLogP of 14.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(10-phenylanthracen-9-yl)phenyl]-3,23-dithiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 130213013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).