2-[3,4-di(carbazol-9-yl)phenyl]-4,6-diphenyl-1,3-benzoxazole

C49H31N3O — CID 137473426

IUPAC2-[3,4-di(carbazol-9-yl)phenyl]-4,6-diphenyl-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccccc3)c3nc(-c4ccc(-n5c6ccccc6c6ccccc65)c(-n5c6ccccc6c6ccccc65)c4)oc3c2)cc1
InChIInChI=1S/C49H31N3O/c1-3-15-32(16-4-1)35-29-40(33-17-5-2-6-18-33)48-47(31-35)53-49(50-48)34-27-28-45(51-41-23-11-7-19-36(41)37-20-8-12-24-42(37)51)46(30-34)52-43-25-13-9-21-38(43)39-22-10-14-26-44(39)52/h1-31H
InChIKeyCQVKQOUZOCNZIL-UHFFFAOYSA-N
MW677.81 g/mol
LogP13.02
Rot. Bonds5

About 2-[3,4-di(carbazol-9-yl)phenyl]-4,6-diphenyl-1,3-benzoxazole

2-[3,4-di(carbazol-9-yl)phenyl]-4,6-diphenyl-1,3-benzoxazole (PubChem CID 137473426) has the molecular formula C49H31N3O and a molecular weight of 677.81 g/mol. Its IUPAC name is 2-[3,4-di(carbazol-9-yl)phenyl]-4,6-diphenyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3,4-di(carbazol-9-yl)phenyl]-4,6-diphenyl-1,3-benzoxazole
PubChem CID137473426
Molecular FormulaC49H31N3O
Molecular Weight677.81 g/mol
Exact Mass677.25
IUPAC Name2-[3,4-di(carbazol-9-yl)phenyl]-4,6-diphenyl-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccccc3)c3nc(-c4ccc(-n5c6ccccc6c6ccccc65)c(-n5c6ccccc6c6ccccc65)c4)oc3c2)cc1
InChIInChI=1S/C49H31N3O/c1-3-15-32(16-4-1)35-29-40(33-17-5-2-6-18-33)48-47(31-35)53-49(50-48)34-27-28-45(51-41-23-11-7-19-36(41)37-20-8-12-24-42(37)51)46(30-34)52-43-25-13-9-21-38(43)39-22-10-14-26-44(39)52/h1-31H
InChIKeyCQVKQOUZOCNZIL-UHFFFAOYSA-N
XLogP13.02
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-carbazol-9-yl-5-(4-carbazol-9-ylphenyl)phenyl]-4,6-diphenyl-1,3-benzoxazole
CID 137473457
4-[3-carbazol-9-yl-5-(3,4-dihydrocarbazol-9-yl)phenyl]-2,6-diphenyl-1,3-benzoxazole
CID 146670090
2-[4-carbazol-9-yl-3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 149472861
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylcarbazol-9-yl)phenyl]-1,3-benzoxazole
CID 163761982
4-[4-[1,4-di(carbazol-9-yl)indolo[3,2-b]quinoxalin-6-yl]phenyl]-2-phenyl-1,3-benzoxazole
CID 140917982
2-(4-carbazol-9-ylphenyl)-6-phenyl-1,3-benzoxazole
CID 59228217
2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3-benzoxazole
CID 137473397
2-[9-(4-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228212
10-[3-(4,6-diphenyl-1,3-benzoxazol-2-yl)-5-phenoxazin-10-ylphenyl]phenoxazine
CID 137473462
9-[2-[4-[4-(4-carbazol-9-yl-3-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 139303288
9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 162486312
4-naphthalen-1-yl-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
CID 59228162

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-di(carbazol-9-yl)phenyl]-4,6-diphenyl-1,3-benzoxazole?
The IUPAC name of 2-[3,4-di(carbazol-9-yl)phenyl]-4,6-diphenyl-1,3-benzoxazole (CID 137473426) is 2-[3,4-di(carbazol-9-yl)phenyl]-4,6-diphenyl-1,3-benzoxazole.
What is the SMILES notation for 2-[3,4-di(carbazol-9-yl)phenyl]-4,6-diphenyl-1,3-benzoxazole?
The canonical SMILES for 2-[3,4-di(carbazol-9-yl)phenyl]-4,6-diphenyl-1,3-benzoxazole is c1ccc(-c2cc(-c3ccccc3)c3nc(-c4ccc(-n5c6ccccc6c6ccccc65)c(-n5c6ccccc6c6ccccc65)c4)oc3c2)cc1.
What is the InChIKey of 2-[3,4-di(carbazol-9-yl)phenyl]-4,6-diphenyl-1,3-benzoxazole?
The InChIKey is CQVKQOUZOCNZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3O/c1-3-15-32(16-4-1)35-29-40(33-17-5-2-6-18-33)48-47(31-35)53-49(50-48)34-27-28-45(51-41-23-11-7-19-36(41)37-20-8-12-24-42(37)51)46(30-34)52-43-25-13-9-21-38(43)39-22-10-14-26-44(39)52/h1-31H.
What are the key properties of 2-[3,4-di(carbazol-9-yl)phenyl]-4,6-diphenyl-1,3-benzoxazole?
2-[3,4-di(carbazol-9-yl)phenyl]-4,6-diphenyl-1,3-benzoxazole has a molecular weight of 677.81 g/mol, XLogP of 13.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-di(carbazol-9-yl)phenyl]-4,6-diphenyl-1,3-benzoxazole is sourced from PubChem (CID 137473426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).