15-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene

C51H32S2 — CID 130191018

About 15-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene

15-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene (PubChem CID 130191018) has the molecular formula C51H32S2 and a molecular weight of 708.95 g/mol. Its IUPAC name is 15-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene.

Molecular Properties

• Compound Name: 15-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
• PubChem CID: 130191018
• Molecular Formula: C51H32S2
• Molecular Weight: 708.95 g/mol
• Exact Mass: 708.19
• IUPAC Name: 15-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
• SMILES: CC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4cc5sc6ccc7ccccc7c6c5c5sc6ccccc6c45)c4ccccc34)ccc21
• InChI: InChI=1S/C51H32S2/c1-51(2)40-21-11-9-15-32(40)38-27-30(23-25-41(38)51)45-33-16-5-7-18-35(33)46(36-19-8-6-17-34(36)45)39-28-44-49(50-47(39)37-20-10-12-22-42(37)53-50)48-31-14-4-3-13-29(31)24-26-43(48)52-44/h3-28H,1-2H3
• InChIKey: YSIJUJSSFOUHJE-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.95
LogP ≤ 5	15.52
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 15-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?

The IUPAC name of 15-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene (CID 130191018) is 15-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene.

What is the SMILES notation for 15-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?

The canonical SMILES for 15-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene is CC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4cc5sc6ccc7ccccc7c6c5c5sc6ccccc6c45)c4ccccc34)ccc21.

What is the InChIKey of 15-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?

The InChIKey is YSIJUJSSFOUHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32S2/c1-51(2)40-21-11-9-15-32(40)38-27-30(23-25-41(38)51)45-33-16-5-7-18-35(33)46(36-19-8-6-17-34(36)45)39-28-44-49(50-47(39)37-20-10-12-22-42(37)53-50)48-31-14-4-3-13-29(31)24-26-43(48)52-44/h3-28H,1-2H3.

What are the key properties of 15-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?

15-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene has a molecular weight of 708.95 g/mol, XLogP of 15.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 130191018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).