2-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-yl-1,10b-dihydro-1,10-phenanthroline

C49H30N2 — CID 145353098

About 2-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-yl-1,10b-dihydro-1,10-phenanthroline

2-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-yl-1,10b-dihydro-1,10-phenanthroline (PubChem CID 145353098) has the molecular formula C49H30N2 and a molecular weight of 646.79 g/mol. Its IUPAC name is 2-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-yl-1,10b-dihydro-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-yl-1,10b-dihydro-1,10-phenanthroline
• PubChem CID: 145353098
• Molecular Formula: C49H30N2
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.24
• IUPAC Name: 2-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-yl-1,10b-dihydro-1,10-phenanthroline
• SMILES: C1=Cc2cccnc2C2NC(c3ccc4c5c(ccc4c3)-c3c(c4ccccc4c4ccccc34)C53c4ccccc4-c4ccccc43)=CC=C12
• InChI: InChI=1S/C49H30N2/c1-3-15-38-34(11-1)35-12-2-4-16-39(35)46-44(38)40-25-21-31-28-32(43-26-23-30-20-19-29-10-9-27-50-47(29)48(30)51-43)22-24-33(31)45(40)49(46)41-17-7-5-13-36(41)37-14-6-8-18-42(37)49/h1-28,48,51H
• InChIKey: RREYPVXHROHRJD-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 24.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	1
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 2-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-yl-1,10b-dihydro-1,10-phenanthroline?

The IUPAC name of 2-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-yl-1,10b-dihydro-1,10-phenanthroline (CID 145353098) is 2-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-yl-1,10b-dihydro-1,10-phenanthroline.

What is the SMILES notation for 2-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-yl-1,10b-dihydro-1,10-phenanthroline?

The canonical SMILES for 2-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-yl-1,10b-dihydro-1,10-phenanthroline is C1=Cc2cccnc2C2NC(c3ccc4c5c(ccc4c3)-c3c(c4ccccc4c4ccccc34)C53c4ccccc4-c4ccccc43)=CC=C12.

What is the InChIKey of 2-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-yl-1,10b-dihydro-1,10-phenanthroline?

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

What are the key properties of 2-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-yl-1,10b-dihydro-1,10-phenanthroline?

2-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-yl-1,10b-dihydro-1,10-phenanthroline has a molecular weight of 646.79 g/mol, XLogP of 11.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene]-20'-yl-1,10b-dihydro-1,10-phenanthroline is sourced from PubChem (CID 145353098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).