(1Z,3Z)-1-[6-(4-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'-ylphenyl)-2-pyridinyl]penta-1,3-dien-1-amine

C53H36N2 — CID 145353166

About (1Z,3Z)-1-[6-(4-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'-ylphenyl)-2-pyridinyl]penta-1,3-dien-1-amine

(1Z,3Z)-1-[6-(4-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'-ylphenyl)-2-pyridinyl]penta-1,3-dien-1-amine (PubChem CID 145353166) has the molecular formula C53H36N2 and a molecular weight of 700.88 g/mol. Its IUPAC name is (1Z,3Z)-1-[6-(4-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'-ylphenyl)-2-pyridinyl]penta-1,3-dien-1-amine.

Molecular Properties

• Compound Name: (1Z,3Z)-1-[6-(4-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'-ylphenyl)-2-pyridinyl]penta-1,3-dien-1-amine
• PubChem CID: 145353166
• Molecular Formula: C53H36N2
• Molecular Weight: 700.88 g/mol
• Exact Mass: 700.29
• IUPAC Name: (1Z,3Z)-1-[6-(4-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'-ylphenyl)-2-pyridinyl]penta-1,3-dien-1-amine
• SMILES: C/C=C\C=C(/N)c1cccc(-c2ccc(-c3ccc4c5c(ccc4c3)-c3c(c4ccccc4c4ccccc34)C53c4ccccc4-c4ccccc43)cc2)n1
• InChI: InChI=1S/C53H36N2/c1-2-3-21-47(54)49-23-12-22-48(55-49)34-26-24-33(25-27-34)35-28-30-37-36(32-35)29-31-44-50-42-17-6-4-13-38(42)39-14-5-7-18-43(39)52(50)53(51(37)44)45-19-10-8-15-40(45)41-16-9-11-20-46(41)53/h2-32H,54H2,1H3/b3-2-,47-21-
• InChIKey: TVIXGWYXCACYCL-NZCJLHIFSA-N
• XLogP: 13.09
• TPSA: 38.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.88
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-1-[6-(4-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'-ylphenyl)-2-pyridinyl]penta-1,3-dien-1-amine?

The IUPAC name of (1Z,3Z)-1-[6-(4-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'-ylphenyl)-2-pyridinyl]penta-1,3-dien-1-amine (CID 145353166) is (1Z,3Z)-1-[6-(4-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'-ylphenyl)-2-pyridinyl]penta-1,3-dien-1-amine.

What is the SMILES notation for (1Z,3Z)-1-[6-(4-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'-ylphenyl)-2-pyridinyl]penta-1,3-dien-1-amine?

The canonical SMILES for (1Z,3Z)-1-[6-(4-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'-ylphenyl)-2-pyridinyl]penta-1,3-dien-1-amine is C/C=C\C=C(/N)c1cccc(-c2ccc(-c3ccc4c5c(ccc4c3)-c3c(c4ccccc4c4ccccc34)C53c4ccccc4-c4ccccc43)cc2)n1.

What is the InChIKey of (1Z,3Z)-1-[6-(4-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'-ylphenyl)-2-pyridinyl]penta-1,3-dien-1-amine?

The InChIKey is TVIXGWYXCACYCL-NZCJLHIFSA-N. The full InChI is InChI=1S/C53H36N2/c1-2-3-21-47(54)49-23-12-22-48(55-49)34-26-24-33(25-27-34)35-28-30-37-36(32-35)29-31-44-50-42-17-6-4-13-38(42)39-14-5-7-18-43(39)52(50)53(51(37)44)45-19-10-8-15-40(45)41-16-9-11-20-46(41)53/h2-32H,54H2,1H3/b3-2-,47-21-.

What are the key properties of (1Z,3Z)-1-[6-(4-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'-ylphenyl)-2-pyridinyl]penta-1,3-dien-1-amine?

(1Z,3Z)-1-[6-(4-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'-ylphenyl)-2-pyridinyl]penta-1,3-dien-1-amine has a molecular weight of 700.88 g/mol, XLogP of 13.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3Z)-1-[6-(4-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'-ylphenyl)-2-pyridinyl]penta-1,3-dien-1-amine is sourced from PubChem (CID 145353166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).