3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,15,17-octaene-13,9'-fluorene]

C52H34N4 — CID 167147140

About 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,15,17-octaene-13,9'-fluorene]

3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,15,17-octaene-13,9'-fluorene] (PubChem CID 167147140) has the molecular formula C52H34N4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,15,17-octaene-13,9'-fluorene].

Molecular Properties

• Compound Name: 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,15,17-octaene-13,9'-fluorene]
• PubChem CID: 167147140
• Molecular Formula: C52H34N4
• Molecular Weight: 714.87 g/mol
• Exact Mass: 714.28
• IUPAC Name: 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,15,17-octaene-13,9'-fluorene]
• SMILES: C1=CC2C(C=C1)C1(c3ccccc3-c3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)ccc31)c1cccc3c4ccccc4n2c13
• InChI: InChI=1S/C52H34N4/c1-3-14-34(15-4-1)49-53-50(35-16-5-2-6-17-35)55-51(54-49)36-28-26-33(27-29-36)37-30-31-43-41(32-37)38-18-7-9-21-42(38)52(43)44-22-10-12-25-47(44)56-46-24-11-8-19-39(46)40-20-13-23-45(52)48(40)56/h1-32,44,47H
• InChIKey: MMRPXSIFLDTIMZ-UHFFFAOYSA-N
• XLogP: 12.26
• 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	714.87
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,15,17-octaene-13,9'-fluorene]?

The IUPAC name of 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,15,17-octaene-13,9'-fluorene] (CID 167147140) is 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,15,17-octaene-13,9'-fluorene].

What is the SMILES notation for 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,15,17-octaene-13,9'-fluorene]?

The canonical SMILES for 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,15,17-octaene-13,9'-fluorene] is C1=CC2C(C=C1)C1(c3ccccc3-c3cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)ccc31)c1cccc3c4ccccc4n2c13.

What is the InChIKey of 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,15,17-octaene-13,9'-fluorene]?

The InChIKey is MMRPXSIFLDTIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4/c1-3-14-34(15-4-1)49-53-50(35-16-5-2-6-17-35)55-51(54-49)36-28-26-33(27-29-36)37-30-31-43-41(32-37)38-18-7-9-21-42(38)52(43)44-22-10-12-25-47(44)56-46-24-11-8-19-39(46)40-20-13-23-45(52)48(40)56/h1-32,44,47H.

What are the key properties of 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,15,17-octaene-13,9'-fluorene]?

3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,15,17-octaene-13,9'-fluorene] has a molecular weight of 714.87 g/mol, XLogP of 12.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,15,17-octaene-13,9'-fluorene] is sourced from PubChem (CID 167147140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).