3-[9-(9,9-dimethylfluoren-2-yl)-10-(5,5-dimethyl-6,7,8,9,10,11-hexahydrobenzo[9]annulen-3-yl)anthracen-2-yl]fluoranthene

C60H50 — CID 90885271

About 3-[9-(9,9-dimethylfluoren-2-yl)-10-(5,5-dimethyl-6,7,8,9,10,11-hexahydrobenzo[9]annulen-3-yl)anthracen-2-yl]fluoranthene

3-[9-(9,9-dimethylfluoren-2-yl)-10-(5,5-dimethyl-6,7,8,9,10,11-hexahydrobenzo[9]annulen-3-yl)anthracen-2-yl]fluoranthene (PubChem CID 90885271) has the molecular formula C60H50 and a molecular weight of 771.06 g/mol. Its IUPAC name is 3-[9-(9,9-dimethylfluoren-2-yl)-10-(5,5-dimethyl-6,7,8,9,10,11-hexahydrobenzo[9]annulen-3-yl)anthracen-2-yl]fluoranthene.

Molecular Properties

• Compound Name: 3-[9-(9,9-dimethylfluoren-2-yl)-10-(5,5-dimethyl-6,7,8,9,10,11-hexahydrobenzo[9]annulen-3-yl)anthracen-2-yl]fluoranthene
• PubChem CID: 90885271
• Molecular Formula: C60H50
• Molecular Weight: 771.06 g/mol
• Exact Mass: 770.39
• IUPAC Name: 3-[9-(9,9-dimethylfluoren-2-yl)-10-(5,5-dimethyl-6,7,8,9,10,11-hexahydrobenzo[9]annulen-3-yl)anthracen-2-yl]fluoranthene
• SMILES: CC1(C)CCCCCCc2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(-c5ccc6c7c(cccc57)-c5ccccc5-6)ccc34)cc21
• InChI: InChI=1S/C60H50/c1-59(2)33-14-6-5-7-16-37-25-26-39(35-54(37)59)56-48-20-10-11-21-49(48)57(40-28-29-45-44-19-12-13-24-53(44)60(3,4)55(45)36-40)52-34-38(27-30-51(52)56)41-31-32-50-43-18-9-8-17-42(43)47-23-15-22-46(41)58(47)50/h8-13,15,17-32,34-36H,5-7,14,16,33H2,1-4H3
• InChIKey: XFKIJDNZDLXOBL-UHFFFAOYSA-N
• XLogP: 16.89
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.06
LogP ≤ 5	16.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-(9,9-dimethylfluoren-2-yl)-10-(5,5-dimethyl-6,7,8,9,10,11-hexahydrobenzo[9]annulen-3-yl)anthracen-2-yl]fluoranthene?

The IUPAC name of 3-[9-(9,9-dimethylfluoren-2-yl)-10-(5,5-dimethyl-6,7,8,9,10,11-hexahydrobenzo[9]annulen-3-yl)anthracen-2-yl]fluoranthene (CID 90885271) is 3-[9-(9,9-dimethylfluoren-2-yl)-10-(5,5-dimethyl-6,7,8,9,10,11-hexahydrobenzo[9]annulen-3-yl)anthracen-2-yl]fluoranthene.

What is the SMILES notation for 3-[9-(9,9-dimethylfluoren-2-yl)-10-(5,5-dimethyl-6,7,8,9,10,11-hexahydrobenzo[9]annulen-3-yl)anthracen-2-yl]fluoranthene?

The canonical SMILES for 3-[9-(9,9-dimethylfluoren-2-yl)-10-(5,5-dimethyl-6,7,8,9,10,11-hexahydrobenzo[9]annulen-3-yl)anthracen-2-yl]fluoranthene is CC1(C)CCCCCCc2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(-c5ccc6c7c(cccc57)-c5ccccc5-6)ccc34)cc21.

What is the InChIKey of 3-[9-(9,9-dimethylfluoren-2-yl)-10-(5,5-dimethyl-6,7,8,9,10,11-hexahydrobenzo[9]annulen-3-yl)anthracen-2-yl]fluoranthene?

The InChIKey is XFKIJDNZDLXOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50/c1-59(2)33-14-6-5-7-16-37-25-26-39(35-54(37)59)56-48-20-10-11-21-49(48)57(40-28-29-45-44-19-12-13-24-53(44)60(3,4)55(45)36-40)52-34-38(27-30-51(52)56)41-31-32-50-43-18-9-8-17-42(43)47-23-15-22-46(41)58(47)50/h8-13,15,17-32,34-36H,5-7,14,16,33H2,1-4H3.

What are the key properties of 3-[9-(9,9-dimethylfluoren-2-yl)-10-(5,5-dimethyl-6,7,8,9,10,11-hexahydrobenzo[9]annulen-3-yl)anthracen-2-yl]fluoranthene?

3-[9-(9,9-dimethylfluoren-2-yl)-10-(5,5-dimethyl-6,7,8,9,10,11-hexahydrobenzo[9]annulen-3-yl)anthracen-2-yl]fluoranthene has a molecular weight of 771.06 g/mol, XLogP of 16.89, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(9,9-dimethylfluoren-2-yl)-10-(5,5-dimethyl-6,7,8,9,10,11-hexahydrobenzo[9]annulen-3-yl)anthracen-2-yl]fluoranthene is sourced from PubChem (CID 90885271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).