5'-[4-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,12'-indeno[1,2-c]carbazole]

C59H38N4O — CID 170090598

About 5'-[4-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,12'-indeno[1,2-c]carbazole]

5'-[4-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,12'-indeno[1,2-c]carbazole] (PubChem CID 170090598) has the molecular formula C59H38N4O and a molecular weight of 818.98 g/mol. Its IUPAC name is 5'-[4-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,12'-indeno[1,2-c]carbazole].

Molecular Properties

• Compound Name: 5'-[4-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,12'-indeno[1,2-c]carbazole]
• PubChem CID: 170090598
• Molecular Formula: C59H38N4O
• Molecular Weight: 818.98 g/mol
• Exact Mass: 818.30
• IUPAC Name: 5'-[4-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,12'-indeno[1,2-c]carbazole]
• SMILES: C=C/C=C\C=C(/C)c1cccc2oc3cc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6c7c(ccc65)-c5ccccc5C75c6ccccc6-c6ccccc65)n4)ccc3c12
• InChI: InChI=1S/C59H38N4O/c1-3-4-6-18-36(2)39-25-17-30-51-53(39)45-32-31-38(35-52(45)64-51)57-60-56(37-19-7-5-8-20-37)61-58(62-57)63-49-29-16-12-24-44(49)54-50(63)34-33-43-42-23-11-15-28-48(42)59(55(43)54)46-26-13-9-21-40(46)41-22-10-14-27-47(41)59/h3-35H,1H2,2H3/b6-4-,36-18+
• InChIKey: RCKZBVINIJFNTP-QAVUVJCMSA-N
• XLogP: 14.69
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.98
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5'-[4-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,12'-indeno[1,2-c]carbazole]?

The IUPAC name of 5'-[4-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,12'-indeno[1,2-c]carbazole] (CID 170090598) is 5'-[4-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,12'-indeno[1,2-c]carbazole].

What is the SMILES notation for 5'-[4-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,12'-indeno[1,2-c]carbazole]?

The canonical SMILES for 5'-[4-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,12'-indeno[1,2-c]carbazole] is C=C/C=C\C=C(/C)c1cccc2oc3cc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6c7c(ccc65)-c5ccccc5C75c6ccccc6-c6ccccc65)n4)ccc3c12.

What is the InChIKey of 5'-[4-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,12'-indeno[1,2-c]carbazole]?

The InChIKey is RCKZBVINIJFNTP-QAVUVJCMSA-N. The full InChI is InChI=1S/C59H38N4O/c1-3-4-6-18-36(2)39-25-17-30-51-53(39)45-32-31-38(35-52(45)64-51)57-60-56(37-19-7-5-8-20-37)61-58(62-57)63-49-29-16-12-24-44(49)54-50(63)34-33-43-42-23-11-15-28-48(42)59(55(43)54)46-26-13-9-21-40(46)41-22-10-14-27-47(41)59/h3-35H,1H2,2H3/b6-4-,36-18+.

What are the key properties of 5'-[4-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,12'-indeno[1,2-c]carbazole]?

5'-[4-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,12'-indeno[1,2-c]carbazole] has a molecular weight of 818.98 g/mol, XLogP of 14.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[4-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,12'-indeno[1,2-c]carbazole] is sourced from PubChem (CID 170090598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).