3-pyridin-4-yl-5-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylpyridine

C45H26N2 — CID 166026055

About 3-pyridin-4-yl-5-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylpyridine

3-pyridin-4-yl-5-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylpyridine (PubChem CID 166026055) has the molecular formula C45H26N2 and a molecular weight of 594.72 g/mol. Its IUPAC name is 3-pyridin-4-yl-5-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylpyridine.

Molecular Properties

• Compound Name: 3-pyridin-4-yl-5-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylpyridine
• PubChem CID: 166026055
• Molecular Formula: C45H26N2
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.21
• IUPAC Name: 3-pyridin-4-yl-5-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylpyridine
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1cc1c(c2-c2cncc(-c3ccncc3)c2)-c2cccc3cccc-1c23
• InChI: InChI=1S/C45H26N2/c1-4-16-37-31(11-1)32-12-2-5-17-38(32)45(37)39-18-6-3-13-34(39)44-40(45)24-36-33-14-7-9-28-10-8-15-35(41(28)33)43(36)42(44)30-23-29(25-47-26-30)27-19-21-46-22-20-27/h1-26H
• InChIKey: RNUBMIFKMBKFRX-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-5-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylpyridine?

The IUPAC name of 3-pyridin-4-yl-5-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylpyridine (CID 166026055) is 3-pyridin-4-yl-5-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylpyridine.

What is the SMILES notation for 3-pyridin-4-yl-5-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylpyridine?

The canonical SMILES for 3-pyridin-4-yl-5-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylpyridine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2c1cc1c(c2-c2cncc(-c3ccncc3)c2)-c2cccc3cccc-1c23.

What is the InChIKey of 3-pyridin-4-yl-5-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylpyridine?

The InChIKey is RNUBMIFKMBKFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N2/c1-4-16-37-31(11-1)32-12-2-5-17-38(32)45(37)39-18-6-3-13-34(39)44-40(45)24-36-33-14-7-9-28-10-8-15-35(41(28)33)43(36)42(44)30-23-29(25-47-26-30)27-19-21-46-22-20-27/h1-26H.

What are the key properties of 3-pyridin-4-yl-5-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylpyridine?

3-pyridin-4-yl-5-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylpyridine has a molecular weight of 594.72 g/mol, XLogP of 10.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-pyridin-4-yl-5-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylpyridine is sourced from PubChem (CID 166026055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).