19-fluoranthen-3-yl-12,12-dimethyl-7-phenanthren-9-ylpentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaene

C53H34 — CID 59533053

About 19-fluoranthen-3-yl-12,12-dimethyl-7-phenanthren-9-ylpentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaene

19-fluoranthen-3-yl-12,12-dimethyl-7-phenanthren-9-ylpentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaene (PubChem CID 59533053) has the molecular formula C53H34 and a molecular weight of 670.86 g/mol. Its IUPAC name is 19-fluoranthen-3-yl-12,12-dimethyl-7-phenanthren-9-ylpentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 19-fluoranthen-3-yl-12,12-dimethyl-7-phenanthren-9-ylpentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaene
• PubChem CID: 59533053
• Molecular Formula: C53H34
• Molecular Weight: 670.86 g/mol
• Exact Mass: 670.27
• IUPAC Name: 19-fluoranthen-3-yl-12,12-dimethyl-7-phenanthren-9-ylpentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaene
• SMILES: CC1(C)c2c(ccc3cc(-c4cc5ccccc5c5ccccc45)ccc23)-c2cc(-c3ccc4c5c(cccc35)-c3ccccc3-4)cc3cccc1c23
• InChI: InChI=1S/C53H34/c1-53(2)49-20-9-12-34-28-35(37-25-26-45-41-16-7-6-15-40(41)44-19-10-18-43(37)51(44)45)30-48(50(34)49)46-24-22-32-27-33(21-23-38(32)52(46)53)47-29-31-11-3-4-13-36(31)39-14-5-8-17-42(39)47/h3-30H,1-2H3
• InChIKey: MGEUCCACESTNOK-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.86
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-fluoranthen-3-yl-12,12-dimethyl-7-phenanthren-9-ylpentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaene?

The IUPAC name of 19-fluoranthen-3-yl-12,12-dimethyl-7-phenanthren-9-ylpentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaene (CID 59533053) is 19-fluoranthen-3-yl-12,12-dimethyl-7-phenanthren-9-ylpentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaene.

What is the SMILES notation for 19-fluoranthen-3-yl-12,12-dimethyl-7-phenanthren-9-ylpentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaene?

The canonical SMILES for 19-fluoranthen-3-yl-12,12-dimethyl-7-phenanthren-9-ylpentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaene is CC1(C)c2c(ccc3cc(-c4cc5ccccc5c5ccccc45)ccc23)-c2cc(-c3ccc4c5c(cccc35)-c3ccccc3-4)cc3cccc1c23.

What is the InChIKey of 19-fluoranthen-3-yl-12,12-dimethyl-7-phenanthren-9-ylpentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaene?

The InChIKey is MGEUCCACESTNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34/c1-53(2)49-20-9-12-34-28-35(37-25-26-45-41-16-7-6-15-40(41)44-19-10-18-43(37)51(44)45)30-48(50(34)49)46-24-22-32-27-33(21-23-38(32)52(46)53)47-29-31-11-3-4-13-36(31)39-14-5-8-17-42(39)47/h3-30H,1-2H3.

What are the key properties of 19-fluoranthen-3-yl-12,12-dimethyl-7-phenanthren-9-ylpentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaene?

19-fluoranthen-3-yl-12,12-dimethyl-7-phenanthren-9-ylpentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaene has a molecular weight of 670.86 g/mol, XLogP of 14.74, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 19-fluoranthen-3-yl-12,12-dimethyl-7-phenanthren-9-ylpentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5(10),6,8,13,15,17,19-decaene is sourced from PubChem (CID 59533053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).