5-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene

C59H38O — CID 130188873

About 5-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene

5-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene (PubChem CID 130188873) has the molecular formula C59H38O and a molecular weight of 762.95 g/mol. Its IUPAC name is 5-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene.

Molecular Properties

• Compound Name: 5-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
• PubChem CID: 130188873
• Molecular Formula: C59H38O
• Molecular Weight: 762.95 g/mol
• Exact Mass: 762.29
• IUPAC Name: 5-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
• SMILES: CC1(C)c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2-c2cccc(-c3ccc4c(c3)c3ccccc3c3c4oc4ccc5ccccc5c43)c21
• InChI: InChI=1S/C59H38O/c1-59(2)51-31-28-38(54-45-23-12-10-21-43(45)53(36-16-4-3-5-17-36)44-22-11-13-24-46(44)54)34-50(51)47-26-14-25-40(57(47)59)37-27-30-48-49(33-37)41-19-8-9-20-42(41)56-55-39-18-7-6-15-35(39)29-32-52(55)60-58(48)56/h3-34H,1-2H3
• InChIKey: GFQZBQOHHWZYJX-UHFFFAOYSA-N
• XLogP: 16.66
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.95
LogP ≤ 5	16.66
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 5-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene?

The IUPAC name of 5-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene (CID 130188873) is 5-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene.

What is the SMILES notation for 5-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene?

The canonical SMILES for 5-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene is CC1(C)c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2-c2cccc(-c3ccc4c(c3)c3ccccc3c3c4oc4ccc5ccccc5c43)c21.

What is the InChIKey of 5-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene?

The InChIKey is GFQZBQOHHWZYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38O/c1-59(2)51-31-28-38(54-45-23-12-10-21-43(45)53(36-16-4-3-5-17-36)44-22-11-13-24-46(44)54)34-50(51)47-26-14-25-40(57(47)59)37-27-30-48-49(33-37)41-19-8-9-20-42(41)56-55-39-18-7-6-15-35(39)29-32-52(55)60-58(48)56/h3-34H,1-2H3.

What are the key properties of 5-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene?

5-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene has a molecular weight of 762.95 g/mol, XLogP of 16.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-25-oxahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene is sourced from PubChem (CID 130188873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).