6-[3-[10-(9-ethyl-9-methylfluoren-4-yl)anthracen-9-yl]phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene

C50H34O — CID 170096168

About 6-[3-[10-(9-ethyl-9-methylfluoren-4-yl)anthracen-9-yl]phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene

6-[3-[10-(9-ethyl-9-methylfluoren-4-yl)anthracen-9-yl]phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene (PubChem CID 170096168) has the molecular formula C50H34O and a molecular weight of 650.82 g/mol. Its IUPAC name is 6-[3-[10-(9-ethyl-9-methylfluoren-4-yl)anthracen-9-yl]phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene.

Molecular Properties

• Compound Name: 6-[3-[10-(9-ethyl-9-methylfluoren-4-yl)anthracen-9-yl]phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
• PubChem CID: 170096168
• Molecular Formula: C50H34O
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.26
• IUPAC Name: 6-[3-[10-(9-ethyl-9-methylfluoren-4-yl)anthracen-9-yl]phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
• SMILES: CCC1(C)c2ccccc2-c2c(-c3c4ccccc4c(-c4cccc(-c5cc6cccc7oc8cccc5c8c67)c4)c4ccccc34)cccc21
• InChI: InChI=1S/C50H34O/c1-3-50(2)41-24-9-8-21-38(41)48-39(23-12-25-42(48)50)47-35-19-6-4-17-33(35)45(34-18-5-7-20-36(34)47)31-15-10-14-30(28-31)40-29-32-16-11-26-43-46(32)49-37(40)22-13-27-44(49)51-43/h4-29H,3H2,1-2H3
• InChIKey: ISIDXHYIXASJDG-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[10-(9-ethyl-9-methylfluoren-4-yl)anthracen-9-yl]phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?

The IUPAC name of 6-[3-[10-(9-ethyl-9-methylfluoren-4-yl)anthracen-9-yl]phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene (CID 170096168) is 6-[3-[10-(9-ethyl-9-methylfluoren-4-yl)anthracen-9-yl]phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene.

What is the SMILES notation for 6-[3-[10-(9-ethyl-9-methylfluoren-4-yl)anthracen-9-yl]phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?

The canonical SMILES for 6-[3-[10-(9-ethyl-9-methylfluoren-4-yl)anthracen-9-yl]phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene is CCC1(C)c2ccccc2-c2c(-c3c4ccccc4c(-c4cccc(-c5cc6cccc7oc8cccc5c8c67)c4)c4ccccc34)cccc21.

What is the InChIKey of 6-[3-[10-(9-ethyl-9-methylfluoren-4-yl)anthracen-9-yl]phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?

The InChIKey is ISIDXHYIXASJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34O/c1-3-50(2)41-24-9-8-21-38(41)48-39(23-12-25-42(48)50)47-35-19-6-4-17-33(35)45(34-18-5-7-20-36(34)47)31-15-10-14-30(28-31)40-29-32-16-11-26-43-46(32)49-37(40)22-13-27-44(49)51-43/h4-29H,3H2,1-2H3.

What are the key properties of 6-[3-[10-(9-ethyl-9-methylfluoren-4-yl)anthracen-9-yl]phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?

6-[3-[10-(9-ethyl-9-methylfluoren-4-yl)anthracen-9-yl]phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene has a molecular weight of 650.82 g/mol, XLogP of 14.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[10-(9-ethyl-9-methylfluoren-4-yl)anthracen-9-yl]phenyl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene is sourced from PubChem (CID 170096168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).