16-deuterio-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

C46H28N4 — CID 153303772

About 16-deuterio-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

16-deuterio-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (PubChem CID 153303772) has the molecular formula C46H28N4 and a molecular weight of 637.76 g/mol. Its IUPAC name is 16-deuterio-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].

Molecular Properties

• Compound Name: 16-deuterio-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
• PubChem CID: 153303772
• Molecular Formula: C46H28N4
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.24
• IUPAC Name: 16-deuterio-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
• SMILES: [2H]c1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc31)c1cccc3c4ccccc4n-2c13
• InChI: InChI=1S/C46H28N4/c1-3-14-29(15-4-1)43-47-44(30-16-5-2-6-17-30)49-45(48-43)31-26-27-33-32-18-7-9-21-36(32)46(39(33)28-31)37-22-10-12-25-41(37)50-40-24-11-8-19-34(40)35-20-13-23-38(46)42(35)50/h1-28H/i10D
• InChIKey: WBOLSJAVBZZBAS-MMIHMFRQSA-N
• XLogP: 10.65
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 16-deuterio-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The IUPAC name of 16-deuterio-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (CID 153303772) is 16-deuterio-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].

What is the SMILES notation for 16-deuterio-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The canonical SMILES for 16-deuterio-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is [2H]c1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc31)c1cccc3c4ccccc4n-2c13.

What is the InChIKey of 16-deuterio-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The InChIKey is WBOLSJAVBZZBAS-MMIHMFRQSA-N. The full InChI is InChI=1S/C46H28N4/c1-3-14-29(15-4-1)43-47-44(30-16-5-2-6-17-30)49-45(48-43)31-26-27-33-32-18-7-9-21-36(32)46(39(33)28-31)37-22-10-12-25-41(37)50-40-24-11-8-19-34(40)35-20-13-23-38(46)42(35)50/h1-28H/i10D.

What are the key properties of 16-deuterio-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

16-deuterio-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] has a molecular weight of 637.76 g/mol, XLogP of 10.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-deuterio-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is sourced from PubChem (CID 153303772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).