2-[6-(1,3-benzoxazol-2-yl)-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylphenyl]carbazol-3-yl]-1,3-benzoxazole

C44H27N3O2 — CID 155645293

IUPAC2-[6-(1,3-benzoxazol-2-yl)-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylphenyl]carbazol-3-yl]-1,3-benzoxazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)c(-c3ccccc3)c2)c([2H])c1[2H]
InChIInChI=1S/C44H27N3O2/c1-3-11-28(12-4-1)30-19-22-38(33(25-30)29-13-5-2-6-14-29)47-39-23-20-31(43-45-36-15-7-9-17-41(36)48-43)26-34(39)35-27-32(21-24-40(35)47)44-46-37-16-8-10-18-42(37)49-44/h1-27H/i1D,3D,4D,11D,12D
InChIKeyHQQWOKFMRKIIKB-KTRFVSTQSA-N
MW634.75 g/mol
LogP11.73
Rot. Bonds5

About 2-[6-(1,3-benzoxazol-2-yl)-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylphenyl]carbazol-3-yl]-1,3-benzoxazole

2-[6-(1,3-benzoxazol-2-yl)-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylphenyl]carbazol-3-yl]-1,3-benzoxazole (PubChem CID 155645293) has the molecular formula C44H27N3O2 and a molecular weight of 634.75 g/mol. Its IUPAC name is 2-[6-(1,3-benzoxazol-2-yl)-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylphenyl]carbazol-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-(1,3-benzoxazol-2-yl)-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylphenyl]carbazol-3-yl]-1,3-benzoxazole
PubChem CID155645293
Molecular FormulaC44H27N3O2
Molecular Weight634.75 g/mol
Exact Mass634.24
IUPAC Name2-[6-(1,3-benzoxazol-2-yl)-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylphenyl]carbazol-3-yl]-1,3-benzoxazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)c(-c3ccccc3)c2)c([2H])c1[2H]
InChIInChI=1S/C44H27N3O2/c1-3-11-28(12-4-1)30-19-22-38(33(25-30)29-13-5-2-6-14-29)47-39-23-20-31(43-45-36-15-7-9-17-41(36)48-43)26-34(39)35-27-32(21-24-40(35)47)44-46-37-16-8-10-18-42(37)49-44/h1-27H/i1D,3D,4D,11D,12D
InChIKeyHQQWOKFMRKIIKB-KTRFVSTQSA-N
XLogP11.73
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.75
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6,9-bis(1,3-benzoxazol-2-yl)carbazol-3-yl]-6-(4-phenylphenyl)-1,3-benzoxazole
CID 155366238
2-[6-(1,3-benzoxazol-2-yl)-9-phenylcarbazol-3-yl]-1,3-benzoxazole
CID 155366285
2-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228196
2-[4-carbazol-9-yl-3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 149472861
2-[4-[9-phenyl-6-(2-phenylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 59228242
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole
CID 163761982
1,2,3,4-tetradeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenylphenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 177113607
2-[6-(1,3-benzoxazol-2-yl)-9-[5-(1,3-benzoxazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole
CID 155366316
2-[9-(4-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228212
2-[6-(1,3-benzoxazol-2-yl)-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-3-yl]-1,3-benzoxazole
CID 155366230
4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile
CID 171431310
2-[4-[2-[2-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 59228285

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzoxazol-2-yl)-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylphenyl]carbazol-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[6-(1,3-benzoxazol-2-yl)-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylphenyl]carbazol-3-yl]-1,3-benzoxazole (CID 155645293) is 2-[6-(1,3-benzoxazol-2-yl)-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylphenyl]carbazol-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[6-(1,3-benzoxazol-2-yl)-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylphenyl]carbazol-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[6-(1,3-benzoxazol-2-yl)-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylphenyl]carbazol-3-yl]-1,3-benzoxazole is [2H]c1c([2H])c([2H])c(-c2ccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)c(-c3ccccc3)c2)c([2H])c1[2H].
What is the InChIKey of 2-[6-(1,3-benzoxazol-2-yl)-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylphenyl]carbazol-3-yl]-1,3-benzoxazole?
The InChIKey is HQQWOKFMRKIIKB-KTRFVSTQSA-N. The full InChI is InChI=1S/C44H27N3O2/c1-3-11-28(12-4-1)30-19-22-38(33(25-30)29-13-5-2-6-14-29)47-39-23-20-31(43-45-36-15-7-9-17-41(36)48-43)26-34(39)35-27-32(21-24-40(35)47)44-46-37-16-8-10-18-42(37)49-44/h1-27H/i1D,3D,4D,11D,12D.
What are the key properties of 2-[6-(1,3-benzoxazol-2-yl)-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylphenyl]carbazol-3-yl]-1,3-benzoxazole?
2-[6-(1,3-benzoxazol-2-yl)-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylphenyl]carbazol-3-yl]-1,3-benzoxazole has a molecular weight of 634.75 g/mol, XLogP of 11.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzoxazol-2-yl)-9-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylphenyl]carbazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 155645293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).