2-[4-[2-[2-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole

C47H36N2O — CID 59228443

IUPAC2-[4-[2-[2-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc(-n2c3ccccc3c3cc(-c4ccccc4-c4ccccc4-c4ccc(-c5nc6ccccc6o5)cc4)ccc32)cc1
InChIInChI=1S/C47H36N2O/c1-47(2,3)34-25-27-35(28-26-34)49-43-18-10-8-16-40(43)41-30-33(24-29-44(41)49)37-13-5-7-15-39(37)38-14-6-4-12-36(38)31-20-22-32(23-21-31)46-48-42-17-9-11-19-45(42)50-46/h4-30H,1-3H3
InChIKeyQODFWELOSKLTIE-UHFFFAOYSA-N
MW644.82 g/mol
LogP12.89
Rot. Bonds5

About 2-[4-[2-[2-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole

2-[4-[2-[2-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole (PubChem CID 59228443) has the molecular formula C47H36N2O and a molecular weight of 644.82 g/mol. Its IUPAC name is 2-[4-[2-[2-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[2-[2-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole
PubChem CID59228443
Molecular FormulaC47H36N2O
Molecular Weight644.82 g/mol
Exact Mass644.28
IUPAC Name2-[4-[2-[2-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc(-n2c3ccccc3c3cc(-c4ccccc4-c4ccccc4-c4ccc(-c5nc6ccccc6o5)cc4)ccc32)cc1
InChIInChI=1S/C47H36N2O/c1-47(2,3)34-25-27-35(28-26-34)49-43-18-10-8-16-40(43)41-30-33(24-29-44(41)49)37-13-5-7-15-39(37)38-14-6-4-12-36(38)31-20-22-32(23-21-31)46-48-42-17-9-11-19-45(42)50-46/h4-30H,1-3H3
InChIKeyQODFWELOSKLTIE-UHFFFAOYSA-N
XLogP12.89
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 59228018
6-tert-butyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 59228286
2-[4-[3-(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]-1,3-benzoxazole
CID 59228230
2-[9-(4-naphthalen-1-ylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59227934
2-[4-[9-phenyl-6-(2-phenylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 59228242
2-[4-[2-[2-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 59228285
6-tert-butyl-2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzoxazole
CID 59228139
2-[9-(4-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228212
2-[4-[4-[3,6-bis(4-naphthalen-1-ylphenyl)carbazol-9-yl]phenyl]phenyl]-1,3-benzoxazole
CID 59227953
2-[4-[3-(6-naphthalen-2-ylnaphthalen-2-yl)carbazol-9-yl]phenyl]-1,3-benzoxazole
CID 177074698
5-methyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 59228340
2-[4-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-6-methyl-1,3-benzoxazole
CID 143952806

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[2-[2-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole (CID 59228443) is 2-[4-[2-[2-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[2-[2-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[2-[2-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole is CC(C)(C)c1ccc(-n2c3ccccc3c3cc(-c4ccccc4-c4ccccc4-c4ccc(-c5nc6ccccc6o5)cc4)ccc32)cc1.
What is the InChIKey of 2-[4-[2-[2-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole?
The InChIKey is QODFWELOSKLTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N2O/c1-47(2,3)34-25-27-35(28-26-34)49-43-18-10-8-16-40(43)41-30-33(24-29-44(41)49)37-13-5-7-15-39(37)38-14-6-4-12-36(38)31-20-22-32(23-21-31)46-48-42-17-9-11-19-45(42)50-46/h4-30H,1-3H3.
What are the key properties of 2-[4-[2-[2-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole?
2-[4-[2-[2-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 644.82 g/mol, XLogP of 12.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 59228443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).