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

C41H29N3O2 — CID 155366409

IUPAC2-[6-(1,3-benzoxazol-2-yl)-9-[3-(2,4,6-trimethylphenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole
SMILESCc1cc(C)c(-c2cccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)c2)c(C)c1
InChIInChI=1S/C41H29N3O2/c1-24-19-25(2)39(26(3)20-24)27-9-8-10-30(21-27)44-35-17-15-28(40-42-33-11-4-6-13-37(33)45-40)22-31(35)32-23-29(16-18-36(32)44)41-43-34-12-5-7-14-38(34)46-41/h4-23H,1-3H3
InChIKeyWWTFPBGURYGAFX-UHFFFAOYSA-N
MW595.70 g/mol
LogP10.99
Rot. Bonds4

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

2-[6-(1,3-benzoxazol-2-yl)-9-[3-(2,4,6-trimethylphenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole (PubChem CID 155366409) has the molecular formula C41H29N3O2 and a molecular weight of 595.70 g/mol. Its IUPAC name is 2-[6-(1,3-benzoxazol-2-yl)-9-[3-(2,4,6-trimethylphenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-(1,3-benzoxazol-2-yl)-9-[3-(2,4,6-trimethylphenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole
PubChem CID155366409
Molecular FormulaC41H29N3O2
Molecular Weight595.70 g/mol
Exact Mass595.23
IUPAC Name2-[6-(1,3-benzoxazol-2-yl)-9-[3-(2,4,6-trimethylphenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole
SMILESCc1cc(C)c(-c2cccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)c2)c(C)c1
InChIInChI=1S/C41H29N3O2/c1-24-19-25(2)39(26(3)20-24)27-9-8-10-30(21-27)44-35-17-15-28(40-42-33-11-4-6-13-37(33)45-40)22-31(35)32-23-29(16-18-36(32)44)41-43-34-12-5-7-14-38(34)46-41/h4-23H,1-3H3
InChIKeyWWTFPBGURYGAFX-UHFFFAOYSA-N
XLogP10.99
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-(1,3-benzoxazol-2-yl)-9-(3-naphthalen-2-ylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 155366415
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-[7-[4-[7-(1,3-benzoxazol-2-yl)naphthalen-2-yl]-6-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,3-benzoxazole
CID 147387769
2-[9-(4-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228212
2-[3-(4-methylphenyl)-6-(2,4,6-trimethylphenyl)carbazol-9-yl]-1,3-benzoxazole
CID 71182016
2-[4-[9-phenyl-6-(2-phenylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 59228242
2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-1,3-benzoxazole
CID 155444658
2-[4-[2-[2-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 59228285
6-[3-[6-[2-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-2-[3-[9-(4-methylphenyl)-6-phenylcarbazol-3-yl]phenyl]-1,3-benzoxazole
CID 134331855
2-[6-(1,3-benzoxazol-2-yl)-9-[4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155366571
2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole;2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole;9-(4-methylphenyl)-3,6-bis[2-(1-phenylbenzimidazol-2-yl)phenyl]carbazole
CID 162206431

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzoxazol-2-yl)-9-[3-(2,4,6-trimethylphenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[6-(1,3-benzoxazol-2-yl)-9-[3-(2,4,6-trimethylphenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole (CID 155366409) is 2-[6-(1,3-benzoxazol-2-yl)-9-[3-(2,4,6-trimethylphenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[6-(1,3-benzoxazol-2-yl)-9-[3-(2,4,6-trimethylphenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[6-(1,3-benzoxazol-2-yl)-9-[3-(2,4,6-trimethylphenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole is Cc1cc(C)c(-c2cccc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6o5)ccc43)c2)c(C)c1.
What is the InChIKey of 2-[6-(1,3-benzoxazol-2-yl)-9-[3-(2,4,6-trimethylphenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole?
The InChIKey is WWTFPBGURYGAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3O2/c1-24-19-25(2)39(26(3)20-24)27-9-8-10-30(21-27)44-35-17-15-28(40-42-33-11-4-6-13-37(33)45-40)22-31(35)32-23-29(16-18-36(32)44)41-43-34-12-5-7-14-38(34)46-41/h4-23H,1-3H3.
What are the key properties of 2-[6-(1,3-benzoxazol-2-yl)-9-[3-(2,4,6-trimethylphenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole?
2-[6-(1,3-benzoxazol-2-yl)-9-[3-(2,4,6-trimethylphenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole has a molecular weight of 595.70 g/mol, XLogP of 10.99, 4 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-[3-(2,4,6-trimethylphenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 155366409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).