1,2,3,4,6,7,8,9,10,11-decadeuterio-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole

C45H26N4O2 — CID 164932946

About 1,2,3,4,6,7,8,9,10,11-decadeuterio-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole

1,2,3,4,6,7,8,9,10,11-decadeuterio-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole (PubChem CID 164932946) has the molecular formula C45H26N4O2 and a molecular weight of 664.79 g/mol. Its IUPAC name is 1,2,3,4,6,7,8,9,10,11-decadeuterio-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,8,9,10,11-decadeuterio-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole
• PubChem CID: 164932946
• Molecular Formula: C45H26N4O2
• Molecular Weight: 664.79 g/mol
• Exact Mass: 664.27
• IUPAC Name: 1,2,3,4,6,7,8,9,10,11-decadeuterio-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c4c5c([2H])c([2H])c([2H])c([2H])c5n(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)oc6cccc(-c8ccccc8)c67)n5)c4c32)c1[2H]
• InChI: InChI=1S/C45H26N4O2/c1-3-12-27(13-4-1)30-18-11-21-37-40(30)34-23-22-29(26-39(34)51-37)44-46-43(28-14-5-2-6-15-28)47-45(48-44)49-35-19-9-7-16-31(35)32-24-25-38-41(42(32)49)33-17-8-10-20-36(33)50-38/h1-26H/i7D,8D,9D,10D,16D,17D,19D,20D,24D,25D
• InChIKey: FESPPJFLWWVTKM-ZKZLHYFRSA-N
• XLogP: 11.77
• TPSA: 69.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.79
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8,9,10,11-decadeuterio-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole?

The IUPAC name of 1,2,3,4,6,7,8,9,10,11-decadeuterio-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole (CID 164932946) is 1,2,3,4,6,7,8,9,10,11-decadeuterio-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole.

What is the SMILES notation for 1,2,3,4,6,7,8,9,10,11-decadeuterio-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole?

The canonical SMILES for 1,2,3,4,6,7,8,9,10,11-decadeuterio-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c4c5c([2H])c([2H])c([2H])c([2H])c5n(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)oc6cccc(-c8ccccc8)c67)n5)c4c32)c1[2H].

What is the InChIKey of 1,2,3,4,6,7,8,9,10,11-decadeuterio-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole?

The InChIKey is FESPPJFLWWVTKM-ZKZLHYFRSA-N. The full InChI is InChI=1S/C45H26N4O2/c1-3-12-27(13-4-1)30-18-11-21-37-40(30)34-23-22-29(26-39(34)51-37)44-46-43(28-14-5-2-6-15-28)47-45(48-44)49-35-19-9-7-16-31(35)32-24-25-38-41(42(32)49)33-17-8-10-20-36(33)50-38/h1-26H/i7D,8D,9D,10D,16D,17D,19D,20D,24D,25D.

What are the key properties of 1,2,3,4,6,7,8,9,10,11-decadeuterio-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole?

1,2,3,4,6,7,8,9,10,11-decadeuterio-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole has a molecular weight of 664.79 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,6,7,8,9,10,11-decadeuterio-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 164932946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).