14-[3-(3-pyridin-4-ylphenyl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]

C49H30N2 — CID 130394319

About 14-[3-(3-pyridin-4-ylphenyl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]

14-[3-(3-pyridin-4-ylphenyl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] (PubChem CID 130394319) has the molecular formula C49H30N2 and a molecular weight of 646.79 g/mol. Its IUPAC name is 14-[3-(3-pyridin-4-ylphenyl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene].

Molecular Properties

• Compound Name: 14-[3-(3-pyridin-4-ylphenyl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
• PubChem CID: 130394319
• Molecular Formula: C49H30N2
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.24
• IUPAC Name: 14-[3-(3-pyridin-4-ylphenyl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
• SMILES: c1cc(-c2ccncc2)cc(-c2cccc(-c3nc4ccccc4c4cc5c(cc34)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)c2)c1
• InChI: InChI=1S/C49H30N2/c1-5-19-43-36(15-1)37-16-2-6-20-44(37)49(43)45-21-7-3-17-38(45)41-29-40-39-18-4-8-22-47(39)51-48(42(40)30-46(41)49)35-14-10-13-34(28-35)33-12-9-11-32(27-33)31-23-25-50-26-24-31/h1-30H
• InChIKey: JNHDSJCRXFQIMF-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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[3-(3-pyridin-4-ylphenyl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?

The IUPAC name of 14-[3-(3-pyridin-4-ylphenyl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] (CID 130394319) is 14-[3-(3-pyridin-4-ylphenyl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene].

What is the SMILES notation for 14-[3-(3-pyridin-4-ylphenyl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?

The canonical SMILES for 14-[3-(3-pyridin-4-ylphenyl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] is c1cc(-c2ccncc2)cc(-c2cccc(-c3nc4ccccc4c4cc5c(cc34)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)c2)c1.

What is the InChIKey of 14-[3-(3-pyridin-4-ylphenyl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?

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

What are the key properties of 14-[3-(3-pyridin-4-ylphenyl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]?

14-[3-(3-pyridin-4-ylphenyl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] 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 14-[3-(3-pyridin-4-ylphenyl)phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene] is sourced from PubChem (CID 130394319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).