9-[6-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene

C61H40 — CID 58569125

About 9-[6-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene

9-[6-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene (PubChem CID 58569125) has the molecular formula C61H40 and a molecular weight of 772.99 g/mol. Its IUPAC name is 9-[6-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 9-[6-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
• PubChem CID: 58569125
• Molecular Formula: C61H40
• Molecular Weight: 772.99 g/mol
• Exact Mass: 772.31
• IUPAC Name: 9-[6-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
• SMILES: CC1(C)c2cc(-c3ccc4cc(-c5cc6ccc7ccc8ccccc8c7c6c6ccccc56)ccc4c3)ccc2-c2ccc(-c3cc4ccccc4c4ccccc34)cc21
• InChI: InChI=1S/C61H40/c1-61(2)57-35-42(27-29-52(57)53-30-28-45(36-58(53)61)55-33-43-12-4-5-13-47(43)49-15-7-8-16-50(49)55)40-22-23-41-32-44(25-24-39(41)31-40)56-34-46-26-21-38-20-19-37-11-3-6-14-48(37)59(38)60(46)54-18-10-9-17-51(54)56/h3-36H,1-2H3
• InChIKey: CCBRZXXDHOIWBY-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.99
LogP ≤ 5	17.07
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 9-[6-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?

The IUPAC name of 9-[6-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene (CID 58569125) is 9-[6-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene.

What is the SMILES notation for 9-[6-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?

The canonical SMILES for 9-[6-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene is CC1(C)c2cc(-c3ccc4cc(-c5cc6ccc7ccc8ccccc8c7c6c6ccccc56)ccc4c3)ccc2-c2ccc(-c3cc4ccccc4c4ccccc34)cc21.

What is the InChIKey of 9-[6-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?

The InChIKey is CCBRZXXDHOIWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40/c1-61(2)57-35-42(27-29-52(57)53-30-28-45(36-58(53)61)55-33-43-12-4-5-13-47(43)49-15-7-8-16-50(49)55)40-22-23-41-32-44(25-24-39(41)31-40)56-34-46-26-21-38-20-19-37-11-3-6-14-48(37)59(38)60(46)54-18-10-9-17-51(54)56/h3-36H,1-2H3.

What are the key properties of 9-[6-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?

9-[6-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene has a molecular weight of 772.99 g/mol, XLogP of 17.07, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene is sourced from PubChem (CID 58569125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).