1,2,3,4,5,7,8-heptadeuterio-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(7-phenyldibenzofuran-2-yl)carbazole

C45H28N4O — CID 177129505

IUPAC1,2,3,4,5,7,8-heptadeuterio-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(7-phenyldibenzofuran-2-yl)carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c([2H])c([2H])c1n2-c1ccc2oc3cc(-c4ccccc4)ccc3c2c1
InChIInChI=1S/C45H28N4O/c1-4-12-29(13-5-1)32-20-23-36-38-28-34(22-25-41(38)50-42(36)27-32)49-39-19-11-10-18-35(39)37-26-33(21-24-40(37)49)45-47-43(30-14-6-2-7-15-30)46-44(48-45)31-16-8-3-9-17-31/h1-28H/i10D,11D,18D,19D,21D,24D,26D
InChIKeyIPRGZRQFLACPPY-BDAMYFFCSA-N
MW647.79 g/mol
LogP11.54
Rot. Bonds5

About 1,2,3,4,5,7,8-heptadeuterio-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(7-phenyldibenzofuran-2-yl)carbazole

1,2,3,4,5,7,8-heptadeuterio-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(7-phenyldibenzofuran-2-yl)carbazole (PubChem CID 177129505) has the molecular formula C45H28N4O and a molecular weight of 647.79 g/mol. Its IUPAC name is 1,2,3,4,5,7,8-heptadeuterio-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(7-phenyldibenzofuran-2-yl)carbazole.

Molecular Properties

Compound Name1,2,3,4,5,7,8-heptadeuterio-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(7-phenyldibenzofuran-2-yl)carbazole
PubChem CID177129505
Molecular FormulaC45H28N4O
Molecular Weight647.79 g/mol
Exact Mass647.27
IUPAC Name1,2,3,4,5,7,8-heptadeuterio-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(7-phenyldibenzofuran-2-yl)carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c([2H])c([2H])c1n2-c1ccc2oc3cc(-c4ccccc4)ccc3c2c1
InChIInChI=1S/C45H28N4O/c1-4-12-29(13-5-1)32-20-23-36-38-28-34(22-25-41(38)50-42(36)27-32)49-39-19-11-10-18-35(39)37-26-33(21-24-40(37)49)45-47-43(30-14-6-2-7-15-30)46-44(48-45)31-16-8-3-9-17-31/h1-28H/i10D,11D,18D,19D,21D,24D,26D
InChIKeyIPRGZRQFLACPPY-BDAMYFFCSA-N
XLogP11.54
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.79
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,2,4,5,6,8-hexadeuterio-9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
CID 165166133
1,2,3,4,5,6,7,8-octadeuterio-9-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
CID 169059487
1,2,3,4-tetradeuterio-9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-phenylphenyl)carbazole
CID 177275264
1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-phenylphenyl)carbazole
CID 177275319
9-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 171420285
9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2-phenylcarbazole
CID 146336156
1,2,3,4,5,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-6-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 172519979
1,2,3,4,5,7,8-heptadeuterio-6-[1,2,4,5,6,7,8-heptadeuterio-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 166047028
1,2,3,4-tetradeuterio-9-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 177113577
1,2,3,4-tetradeuterio-9-[4-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-(4-phenylphenyl)carbazole
CID 177275252
1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 171420324
3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 172519891

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(7-phenyldibenzofuran-2-yl)carbazole?
The IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(7-phenyldibenzofuran-2-yl)carbazole (CID 177129505) is 1,2,3,4,5,7,8-heptadeuterio-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(7-phenyldibenzofuran-2-yl)carbazole.
What is the SMILES notation for 1,2,3,4,5,7,8-heptadeuterio-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(7-phenyldibenzofuran-2-yl)carbazole?
The canonical SMILES for 1,2,3,4,5,7,8-heptadeuterio-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(7-phenyldibenzofuran-2-yl)carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c([2H])c([2H])c1n2-c1ccc2oc3cc(-c4ccccc4)ccc3c2c1.
What is the InChIKey of 1,2,3,4,5,7,8-heptadeuterio-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(7-phenyldibenzofuran-2-yl)carbazole?
The InChIKey is IPRGZRQFLACPPY-BDAMYFFCSA-N. The full InChI is InChI=1S/C45H28N4O/c1-4-12-29(13-5-1)32-20-23-36-38-28-34(22-25-41(38)50-42(36)27-32)49-39-19-11-10-18-35(39)37-26-33(21-24-40(37)49)45-47-43(30-14-6-2-7-15-30)46-44(48-45)31-16-8-3-9-17-31/h1-28H/i10D,11D,18D,19D,21D,24D,26D.
What are the key properties of 1,2,3,4,5,7,8-heptadeuterio-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(7-phenyldibenzofuran-2-yl)carbazole?
1,2,3,4,5,7,8-heptadeuterio-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(7-phenyldibenzofuran-2-yl)carbazole has a molecular weight of 647.79 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,7,8-heptadeuterio-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(7-phenyldibenzofuran-2-yl)carbazole is sourced from PubChem (CID 177129505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).