12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)indolo[2,3-a]carbazole

C45H27N5O — CID 172513324

About 12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)indolo[2,3-a]carbazole

12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)indolo[2,3-a]carbazole (PubChem CID 172513324) has the molecular formula C45H27N5O and a molecular weight of 670.85 g/mol. Its IUPAC name is 12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)indolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)indolo[2,3-a]carbazole
• PubChem CID: 172513324
• Molecular Formula: C45H27N5O
• Molecular Weight: 670.85 g/mol
• Exact Mass: 670.33
• IUPAC Name: 12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)indolo[2,3-a]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6c([2H])c([2H])c7c(oc8c([2H])c([2H])c([2H])c([2H])c87)c6[2H])c5c43)n2)c([2H])c1[2H]
• InChI: InChI=1S/C45H27N5O/c1-3-13-28(14-4-1)43-46-44(29-15-5-2-6-16-29)48-45(47-43)50-38-21-11-8-18-32(38)36-26-25-35-31-17-7-10-20-37(31)49(41(35)42(36)50)30-23-24-34-33-19-9-12-22-39(33)51-40(34)27-30/h1-27H/i1D,2D,3D,4D,5D,6D,9D,12D,13D,14D,15D,16D,19D,22D,23D,24D,27D
• InChIKey: RNYVKGFXTVPDKS-DTRNDNOVSA-N
• XLogP: 11.30
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.85
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)indolo[2,3-a]carbazole?

The IUPAC name of 12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)indolo[2,3-a]carbazole (CID 172513324) is 12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)indolo[2,3-a]carbazole.

What is the SMILES notation for 12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)indolo[2,3-a]carbazole?

The canonical SMILES for 12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)indolo[2,3-a]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6c([2H])c([2H])c7c(oc8c([2H])c([2H])c([2H])c([2H])c87)c6[2H])c5c43)n2)c([2H])c1[2H].

What is the InChIKey of 12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)indolo[2,3-a]carbazole?

The InChIKey is RNYVKGFXTVPDKS-DTRNDNOVSA-N. The full InChI is InChI=1S/C45H27N5O/c1-3-13-28(14-4-1)43-46-44(29-15-5-2-6-16-29)48-45(47-43)50-38-21-11-8-18-32(38)36-26-25-35-31-17-7-10-20-37(31)49(41(35)42(36)50)30-23-24-34-33-19-9-12-22-39(33)51-40(34)27-30/h1-27H/i1D,2D,3D,4D,5D,6D,9D,12D,13D,14D,15D,16D,19D,22D,23D,24D,27D.

What are the key properties of 12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)indolo[2,3-a]carbazole?

12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)indolo[2,3-a]carbazole has a molecular weight of 670.85 g/mol, XLogP of 11.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)indolo[2,3-a]carbazole is sourced from PubChem (CID 172513324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).