1,2,4,5,7,8-hexadeuterio-9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazole

C48H31NO — CID 166047099

IUPAC1,2,4,5,7,8-hexadeuterio-9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c([2H])c2n3-c2ccc(-c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)cc2)c([2H])c1[2H]
InChIInChI=1S/C48H31NO/c1-3-9-32(10-4-1)37-21-26-45-42(29-37)43-30-38(33-11-5-2-6-12-33)22-27-46(43)49(45)40-24-19-35(20-25-40)34-15-17-36(18-16-34)39-23-28-48-44(31-39)41-13-7-8-14-47(41)50-48/h1-31H/i1D,2D,3D,4D,5D,6D,9D,10D,11D,12D,21D,22D,26D,27D,29D,30D
InChIKeyQDFCRZUKJKSTJY-KSFYWNQLSA-N
MW653.88 g/mol
LogP13.35
Rot. Bonds5

About 1,2,4,5,7,8-hexadeuterio-9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazole

1,2,4,5,7,8-hexadeuterio-9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 166047099) has the molecular formula C48H31NO and a molecular weight of 653.88 g/mol. Its IUPAC name is 1,2,4,5,7,8-hexadeuterio-9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

Compound Name1,2,4,5,7,8-hexadeuterio-9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazole
PubChem CID166047099
Molecular FormulaC48H31NO
Molecular Weight653.88 g/mol
Exact Mass653.34
IUPAC Name1,2,4,5,7,8-hexadeuterio-9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c([2H])c2n3-c2ccc(-c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)cc2)c([2H])c1[2H]
InChIInChI=1S/C48H31NO/c1-3-9-32(10-4-1)37-21-26-45-42(29-37)43-30-38(33-11-5-2-6-12-33)22-27-46(43)49(45)40-24-19-35(20-25-40)34-15-17-36(18-16-34)39-23-28-48-44(31-39)41-13-7-8-14-47(41)50-48/h1-31H/i1D,2D,3D,4D,5D,6D,9D,10D,11D,12D,21D,22D,26D,27D,29D,30D
InChIKeyQDFCRZUKJKSTJY-KSFYWNQLSA-N
XLogP13.35
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.88
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-(3-dibenzofuran-2-ylphenyl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 172524297
1,2,3,4,5,7,8-heptadeuterio-6-[2,4,5,6,7,8-hexadeuterio-9-[3,4,6,7,9-pentadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 176854253
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
9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]carbazole
CID 163531288
9-(4-dibenzofuran-2-ylphenyl)carbazole
CID 130326818
2-[2,3,4,6-tetradeuterio-5-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 170663536
2-[1,2,3,4,5,6,8-heptadeuterio-7,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 171421017
1,2,3,4,5,6,7,8-octadeuterio-9-[4-(3-dibenzofuran-3-ylphenyl)phenyl]carbazole
CID 166046910
1,2,3,4,5,6,7,8-octadeuterio-9-[4-[3-(3-dibenzofuran-2-ylphenyl)phenyl]-6-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazole
CID 177268031
1,2,3,4,5,7,8-heptadeuterio-9-dibenzofuran-4-yl-6-[7-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 169011812
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
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

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5,7,8-hexadeuterio-9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazole?
The IUPAC name of 1,2,4,5,7,8-hexadeuterio-9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 166047099) is 1,2,4,5,7,8-hexadeuterio-9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazole.
What is the SMILES notation for 1,2,4,5,7,8-hexadeuterio-9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazole?
The canonical SMILES for 1,2,4,5,7,8-hexadeuterio-9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c([2H])c2n3-c2ccc(-c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)cc2)c([2H])c1[2H].
What is the InChIKey of 1,2,4,5,7,8-hexadeuterio-9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazole?
The InChIKey is QDFCRZUKJKSTJY-KSFYWNQLSA-N. The full InChI is InChI=1S/C48H31NO/c1-3-9-32(10-4-1)37-21-26-45-42(29-37)43-30-38(33-11-5-2-6-12-33)22-27-46(43)49(45)40-24-19-35(20-25-40)34-15-17-36(18-16-34)39-23-28-48-44(31-39)41-13-7-8-14-47(41)50-48/h1-31H/i1D,2D,3D,4D,5D,6D,9D,10D,11D,12D,21D,22D,26D,27D,29D,30D.
What are the key properties of 1,2,4,5,7,8-hexadeuterio-9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazole?
1,2,4,5,7,8-hexadeuterio-9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 653.88 g/mol, XLogP of 13.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5,7,8-hexadeuterio-9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 166047099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).