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

C45H26N4O2 — CID 164932934

IUPAC12-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole
SMILES[2H]c1c([2H])c(-c2ccccc2)c2c(oc3c([2H])c(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccc7oc8ccccc8c7c65)n4)c([2H])c([2H])c32)c1[2H]
InChIInChI=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/i11D,18D,21D,22D,23D,26D
InChIKeyFESPPJFLWWVTKM-JNPPPCMASA-N
MW660.77 g/mol
LogP11.77
Rot. Bonds4

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

12-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole (PubChem CID 164932934) has the molecular formula C45H26N4O2 and a molecular weight of 660.77 g/mol. Its IUPAC name is 12-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

Compound Name12-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole
PubChem CID164932934
Molecular FormulaC45H26N4O2
Molecular Weight660.77 g/mol
Exact Mass660.24
IUPAC Name12-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole
SMILES[2H]c1c([2H])c(-c2ccccc2)c2c(oc3c([2H])c(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccc7oc8ccccc8c7c65)n4)c([2H])c([2H])c32)c1[2H]
InChIInChI=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/i11D,18D,21D,22D,23D,26D
InChIKeyFESPPJFLWWVTKM-JNPPPCMASA-N
XLogP11.77
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.77
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole with MolForge

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Related Compounds

12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(2,3,4,5,6-pentadeuteriophenyl)indolo[2,3-a]carbazole
CID 172513509
7-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole
CID 164932795
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 177107261
12-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-a]carbazole
CID 118888305
5-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 164932849
2-dibenzofuran-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 177107375
2-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 177107440
7-[4-(3,5-diphenylphenyl)-6-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole
CID 164932897
7-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole
CID 164932936
12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole
CID 129141729
12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-a]carbazole
CID 176837422
1,2,3,4,6,8,9,10,11,12-decadeuterio-7-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole
CID 164933061

Frequently Asked Questions

What is the IUPAC name of 12-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole?
The IUPAC name of 12-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole (CID 164932934) is 12-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole.
What is the SMILES notation for 12-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole?
The canonical SMILES for 12-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole is [2H]c1c([2H])c(-c2ccccc2)c2c(oc3c([2H])c(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccc7oc8ccccc8c7c65)n4)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 12-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole?
The InChIKey is FESPPJFLWWVTKM-JNPPPCMASA-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/i11D,18D,21D,22D,23D,26D.
What are the key properties of 12-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole?
12-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole has a molecular weight of 660.77 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 12-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 164932934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).