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

C51H31N5S — CID 164847686

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

1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-(3-phenylphenyl)indolo[2,3-a]carbazole (PubChem CID 164847686) has the molecular formula C51H31N5S and a molecular weight of 755.97 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-(3-phenylphenyl)indolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-(3-phenylphenyl)indolo[2,3-a]carbazole
• PubChem CID: 164847686
• Molecular Formula: C51H31N5S
• Molecular Weight: 755.97 g/mol
• Exact Mass: 755.29
• IUPAC Name: 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-(3-phenylphenyl)indolo[2,3-a]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4nc(-c5ccccc5)nc(-c5cccc6c5sc5ccccc56)n4)c3c1n2-c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C51H31N5S/c1-3-15-32(16-4-1)34-19-13-20-35(31-34)55-43-26-10-7-21-36(43)39-29-30-40-37-22-8-11-27-44(37)56(47(40)46(39)55)51-53-49(33-17-5-2-6-18-33)52-50(54-51)42-25-14-24-41-38-23-9-12-28-45(38)57-48(41)42/h1-31H/i7D,8D,10D,11D,21D,22D,26D,27D,29D,30D
• InChIKey: XTNCJPSWNGLJIZ-VSGIOCOWSA-N
• XLogP: 13.43
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.97
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-(3-phenylphenyl)indolo[2,3-a]carbazole (CID 164847686) is 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-(3-phenylphenyl)indolo[2,3-a]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-(3-phenylphenyl)indolo[2,3-a]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4nc(-c5ccccc5)nc(-c5cccc6c5sc5ccccc56)n4)c3c1n2-c1cccc(-c2ccccc2)c1.

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

The InChIKey is XTNCJPSWNGLJIZ-VSGIOCOWSA-N. The full InChI is InChI=1S/C51H31N5S/c1-3-15-32(16-4-1)34-19-13-20-35(31-34)55-43-26-10-7-21-36(43)39-29-30-40-37-22-8-11-27-44(37)56(47(40)46(39)55)51-53-49(33-17-5-2-6-18-33)52-50(54-51)42-25-14-24-41-38-23-9-12-28-45(38)57-48(41)42/h1-31H/i7D,8D,10D,11D,21D,22D,26D,27D,29D,30D.

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

1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-(3-phenylphenyl)indolo[2,3-a]carbazole has a molecular weight of 755.97 g/mol, XLogP of 13.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-(3-phenylphenyl)indolo[2,3-a]carbazole is sourced from PubChem (CID 164847686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).