10'-[3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[1,2,4b,8a-tetrahydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,18-octaene]

C52H40N4 — CID 137383558

About 10'-[3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[1,2,4b,8a-tetrahydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,18-octaene]

10'-[3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[1,2,4b,8a-tetrahydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,18-octaene] (PubChem CID 137383558) has the molecular formula C52H40N4 and a molecular weight of 720.92 g/mol. Its IUPAC name is 10'-[3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[1,2,4b,8a-tetrahydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,18-octaene].

Molecular Properties

• Compound Name: 10'-[3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[1,2,4b,8a-tetrahydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,18-octaene]
• PubChem CID: 137383558
• Molecular Formula: C52H40N4
• Molecular Weight: 720.92 g/mol
• Exact Mass: 720.33
• IUPAC Name: 10'-[3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[1,2,4b,8a-tetrahydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,18-octaene]
• SMILES: C1=CCCC(c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c6c(c4)c4ccccc4n6C4=CCCC=C4C54C5=C(C=CCC5)C5C=CC=CC54)c3)n2)=C1
• InChI: InChI=1S/C52H40N4/c1-3-16-33(17-4-1)49-53-50(34-18-5-2-6-19-34)55-51(54-49)36-21-15-20-35(30-36)37-31-41-40-24-9-13-28-46(40)56-47-29-14-12-27-44(47)52(45(32-37)48(41)56)42-25-10-7-22-38(42)39-23-8-11-26-43(39)52/h1-5,7-10,13,15-18,20-25,27-32,38,42H,6,11-12,14,19,26H2
• InChIKey: MPRGLEHWTSALBN-UHFFFAOYSA-N
• XLogP: 12.55
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.92
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10'-[3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[1,2,4b,8a-tetrahydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,18-octaene]?

The IUPAC name of 10'-[3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[1,2,4b,8a-tetrahydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,18-octaene] (CID 137383558) is 10'-[3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[1,2,4b,8a-tetrahydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,18-octaene].

What is the SMILES notation for 10'-[3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[1,2,4b,8a-tetrahydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,18-octaene]?

The canonical SMILES for 10'-[3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[1,2,4b,8a-tetrahydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,18-octaene] is C1=CCCC(c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5c6c(c4)c4ccccc4n6C4=CCCC=C4C54C5=C(C=CCC5)C5C=CC=CC54)c3)n2)=C1.

What is the InChIKey of 10'-[3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[1,2,4b,8a-tetrahydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,18-octaene]?

The InChIKey is MPRGLEHWTSALBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N4/c1-3-16-33(17-4-1)49-53-50(34-18-5-2-6-19-34)55-51(54-49)36-21-15-20-35(30-36)37-31-41-40-24-9-13-28-46(40)56-47-29-14-12-27-44(47)52(45(32-37)48(41)56)42-25-10-7-22-38(42)39-23-8-11-26-43(39)52/h1-5,7-10,13,15-18,20-25,27-32,38,42H,6,11-12,14,19,26H2.

What are the key properties of 10'-[3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[1,2,4b,8a-tetrahydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,18-octaene]?

10'-[3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[1,2,4b,8a-tetrahydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,18-octaene] has a molecular weight of 720.92 g/mol, XLogP of 12.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10'-[3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[1,2,4b,8a-tetrahydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,18-octaene] is sourced from PubChem (CID 137383558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).