4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

C43H28O — CID 177265135

About 4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (PubChem CID 177265135) has the molecular formula C43H28O and a molecular weight of 560.70 g/mol. Its IUPAC name is 4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.

Molecular Properties

• Compound Name: 4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
• PubChem CID: 177265135
• Molecular Formula: C43H28O
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.21
• IUPAC Name: 4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5oc6cccc7ccc4c5c76)c4ccccc34)cc21
• InChI: InChI=1S/C43H28O/c1-43(2)35-16-8-7-11-27(35)28-20-19-26(24-36(28)43)39-29-12-3-5-14-31(29)41(32-15-6-4-13-30(32)39)33-22-23-38-42-34(33)21-18-25-10-9-17-37(44-38)40(25)42/h3-24H,1-2H3
• InChIKey: KAZFKEXBKVKBQQ-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	12.12
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 4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

The IUPAC name of 4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (CID 177265135) is 4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.

What is the SMILES notation for 4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

The canonical SMILES for 4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5oc6cccc7ccc4c5c76)c4ccccc34)cc21.

What is the InChIKey of 4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

The InChIKey is KAZFKEXBKVKBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28O/c1-43(2)35-16-8-7-11-27(35)28-20-19-26(24-36(28)43)39-29-12-3-5-14-31(29)41(32-15-6-4-13-30(32)39)33-22-23-38-42-34(33)21-18-25-10-9-17-37(44-38)40(25)42/h3-24H,1-2H3.

What are the key properties of 4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene has a molecular weight of 560.70 g/mol, XLogP of 12.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is sourced from PubChem (CID 177265135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).