6-[10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene

C49H32O — CID 162712084

About 6-[10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene

6-[10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene (PubChem CID 162712084) has the molecular formula C49H32O and a molecular weight of 636.79 g/mol. Its IUPAC name is 6-[10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene.

Molecular Properties

• Compound Name: 6-[10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
• PubChem CID: 162712084
• Molecular Formula: C49H32O
• Molecular Weight: 636.79 g/mol
• Exact Mass: 636.25
• IUPAC Name: 6-[10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4c5ccccc5c(-c5cc6cccc7oc8cccc5c8c67)c5ccccc45)c3)cc21
• InChI: InChI=1S/C49H32O/c1-49(2)41-21-8-7-15-33(41)34-25-24-30(28-42(34)49)29-12-9-13-31(26-29)45-35-16-3-5-18-37(35)47(38-19-6-4-17-36(38)45)40-27-32-14-10-22-43-46(32)48-39(40)20-11-23-44(48)50-43/h3-28H,1-2H3
• InChIKey: CJVRJYNYPXOFCT-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.79
LogP ≤ 5	13.79
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-[10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?

The IUPAC name of 6-[10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene (CID 162712084) is 6-[10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]-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-[10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?

The canonical SMILES for 6-[10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4c5ccccc5c(-c5cc6cccc7oc8cccc5c8c67)c5ccccc45)c3)cc21.

What is the InChIKey of 6-[10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?

The InChIKey is CJVRJYNYPXOFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32O/c1-49(2)41-21-8-7-15-33(41)34-25-24-30(28-42(34)49)29-12-9-13-31(26-29)45-35-16-3-5-18-37(35)47(38-19-6-4-17-36(38)45)40-27-32-14-10-22-43-46(32)48-39(40)20-11-23-44(48)50-43/h3-28H,1-2H3.

What are the key properties of 6-[10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene?

6-[10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene has a molecular weight of 636.79 g/mol, XLogP of 13.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene is sourced from PubChem (CID 162712084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).