21-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C47H32 — CID 58569858

About 21-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

21-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 58569858) has the molecular formula C47H32 and a molecular weight of 596.77 g/mol. Its IUPAC name is 21-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 21-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• PubChem CID: 58569858
• Molecular Formula: C47H32
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.25
• IUPAC Name: 21-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc4ccc(-c5cc6c7ccccc7c7ccccc7c6c6ccccc56)cc4c3)cc21
• InChI: InChI=1S/C47H32/c1-47(2)44-18-10-9-15-38(44)39-24-23-31(27-45(39)47)30-21-19-29-20-22-32(26-33(29)25-30)42-28-43-36-13-4-3-11-34(36)35-12-5-7-16-40(35)46(43)41-17-8-6-14-37(41)42/h3-28H,1-2H3
• InChIKey: CDUYTVGGLNELDU-UHFFFAOYSA-N
• XLogP: 13.09
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	13.09
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 21-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 21-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 58569858) is 21-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 21-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 21-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is CC1(C)c2ccccc2-c2ccc(-c3ccc4ccc(-c5cc6c7ccccc7c7ccccc7c6c6ccccc56)cc4c3)cc21.

What is the InChIKey of 21-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The InChIKey is CDUYTVGGLNELDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32/c1-47(2)44-18-10-9-15-38(44)39-24-23-31(27-45(39)47)30-21-19-29-20-22-32(26-33(29)25-30)42-28-43-36-13-4-3-11-34(36)35-12-5-7-16-40(35)46(43)41-17-8-6-14-37(41)42/h3-28H,1-2H3.

What are the key properties of 21-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

21-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 596.77 g/mol, XLogP of 13.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 58569858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).