2-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]spiro[fluorene-9,9'-indeno[2,1-c]pyridine]

C49H30N2 — CID 134531002

About 2-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]spiro[fluorene-9,9'-indeno[2,1-c]pyridine]

2-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]spiro[fluorene-9,9'-indeno[2,1-c]pyridine] (PubChem CID 134531002) has the molecular formula C49H30N2 and a molecular weight of 646.79 g/mol. Its IUPAC name is 2-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]spiro[fluorene-9,9'-indeno[2,1-c]pyridine].

Molecular Properties

• Compound Name: 2-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]spiro[fluorene-9,9'-indeno[2,1-c]pyridine]
• PubChem CID: 134531002
• Molecular Formula: C49H30N2
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.24
• IUPAC Name: 2-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]spiro[fluorene-9,9'-indeno[2,1-c]pyridine]
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccncc64)c4ccccc4-5)nc3)c3ccccc23)cc1
• InChI: InChI=1S/C49H30N2/c1-2-12-31(13-3-1)47-38-16-4-6-18-40(38)48(41-19-7-5-17-39(41)47)33-23-25-46(51-29-33)32-22-24-36-34-14-8-10-20-42(34)49(44(36)28-32)43-21-11-9-15-35(43)37-26-27-50-30-45(37)49/h1-30H
• InChIKey: SXLKVPVOPXCMFC-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]spiro[fluorene-9,9'-indeno[2,1-c]pyridine]?

The IUPAC name of 2-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]spiro[fluorene-9,9'-indeno[2,1-c]pyridine] (CID 134531002) is 2-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]spiro[fluorene-9,9'-indeno[2,1-c]pyridine].

What is the SMILES notation for 2-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]spiro[fluorene-9,9'-indeno[2,1-c]pyridine]?

The canonical SMILES for 2-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]spiro[fluorene-9,9'-indeno[2,1-c]pyridine] is c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6-c6ccncc64)c4ccccc4-5)nc3)c3ccccc23)cc1.

What is the InChIKey of 2-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]spiro[fluorene-9,9'-indeno[2,1-c]pyridine]?

The InChIKey is SXLKVPVOPXCMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2/c1-2-12-31(13-3-1)47-38-16-4-6-18-40(38)48(41-19-7-5-17-39(41)47)33-23-25-46(51-29-33)32-22-24-36-34-14-8-10-20-42(34)49(44(36)28-32)43-21-11-9-15-35(43)37-26-27-50-30-45(37)49/h1-30H.

What are the key properties of 2-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]spiro[fluorene-9,9'-indeno[2,1-c]pyridine]?

2-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]spiro[fluorene-9,9'-indeno[2,1-c]pyridine] has a molecular weight of 646.79 g/mol, XLogP of 12.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]spiro[fluorene-9,9'-indeno[2,1-c]pyridine] is sourced from PubChem (CID 134531002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).