6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene

C50H36 — CID 59390153

About 6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene

6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene (PubChem CID 59390153) has the molecular formula C50H36 and a molecular weight of 636.84 g/mol. Its IUPAC name is 6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene.

Molecular Properties

• Compound Name: 6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene
• PubChem CID: 59390153
• Molecular Formula: C50H36
• Molecular Weight: 636.84 g/mol
• Exact Mass: 636.28
• IUPAC Name: 6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)-c1ccc(-c2ccc4ccc5c(-c6ccc7ccccc7c6)ccc6ccc2c4c65)cc1C3(C)C
• InChI: InChI=1S/C50H36/c1-49(2)43-12-8-7-11-37(43)41-27-46-42(28-45(41)49)38-22-19-34(26-44(38)50(46,3)4)36-21-16-31-17-23-39-35(20-15-30-18-24-40(36)48(31)47(30)39)33-14-13-29-9-5-6-10-32(29)25-33/h5-28H,1-4H3
• InChIKey: CLPPYPIDYKBFQL-UHFFFAOYSA-N
• XLogP: 13.68
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.84
LogP ≤ 5	13.68
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 6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene?

The IUPAC name of 6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene (CID 59390153) is 6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene.

What is the SMILES notation for 6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene?

The canonical SMILES for 6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene is CC1(C)c2ccccc2-c2cc3c(cc21)-c1ccc(-c2ccc4ccc5c(-c6ccc7ccccc7c6)ccc6ccc2c4c65)cc1C3(C)C.

What is the InChIKey of 6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene?

The InChIKey is CLPPYPIDYKBFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36/c1-49(2)43-12-8-7-11-37(43)41-27-46-42(28-45(41)49)38-22-19-34(26-44(38)50(46,3)4)36-21-16-31-17-23-39-35(20-15-30-18-24-40(36)48(31)47(30)39)33-14-13-29-9-5-6-10-32(29)25-33/h5-28H,1-4H3.

What are the key properties of 6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene?

6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene has a molecular weight of 636.84 g/mol, XLogP of 13.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6,12,12-tetramethyl-2-(6-naphthalen-2-ylpyren-1-yl)indeno[1,2-b]fluorene is sourced from PubChem (CID 59390153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).