5,7-diethyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole

C47H36N2O — CID 59228491

IUPAC5,7-diethyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
SMILESCCc1cc(CC)c2oc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)nc2c1
InChIInChI=1S/C47H36N2O/c1-3-31-28-32(4-2)46-43(29-31)48-47(50-46)34-24-22-33(23-25-34)37-16-8-10-18-39(37)40-19-11-9-17-38(40)35-26-27-45-42(30-35)41-20-12-13-21-44(41)49(45)36-14-6-5-7-15-36/h5-30H,3-4H2,1-2H3
InChIKeyMHCXAOUCPOCSRW-UHFFFAOYSA-N
MW644.82 g/mol
LogP12.72
Rot. Bonds7

About 5,7-diethyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole

5,7-diethyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (PubChem CID 59228491) has the molecular formula C47H36N2O and a molecular weight of 644.82 g/mol. Its IUPAC name is 5,7-diethyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5,7-diethyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
PubChem CID59228491
Molecular FormulaC47H36N2O
Molecular Weight644.82 g/mol
Exact Mass644.28
IUPAC Name5,7-diethyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
SMILESCCc1cc(CC)c2oc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)nc2c1
InChIInChI=1S/C47H36N2O/c1-3-31-28-32(4-2)46-43(29-31)48-47(50-46)34-24-22-33(23-25-34)37-16-8-10-18-39(37)40-19-11-9-17-38(40)35-26-27-45-42(30-35)41-20-12-13-21-44(41)49(45)36-14-6-5-7-15-36/h5-30H,3-4H2,1-2H3
InChIKeyMHCXAOUCPOCSRW-UHFFFAOYSA-N
XLogP12.72
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-iodo-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 59228464
5-methyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 59228340
7-ethyl-5-methyl-2-[4-[2-[2-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 70908733
6-ethyl-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
CID 59227964
6-tert-butyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 59228286
3-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]-9-phenylcarbazole
CID 118404981
2-phenyl-7-[4-(9-phenylcarbazol-3-yl)-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazole
CID 176756301
5,7-ditert-butyl-2-[4-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 59228523
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
2-[4-[2-[2-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 59228443
2-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzofuro[2,3-g][1,3]benzoxazole
CID 167452861

Frequently Asked Questions

What is the IUPAC name of 5,7-diethyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 5,7-diethyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (CID 59228491) is 5,7-diethyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 5,7-diethyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 5,7-diethyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is CCc1cc(CC)c2oc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)nc2c1.
What is the InChIKey of 5,7-diethyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The InChIKey is MHCXAOUCPOCSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N2O/c1-3-31-28-32(4-2)46-43(29-31)48-47(50-46)34-24-22-33(23-25-34)37-16-8-10-18-39(37)40-19-11-9-17-38(40)35-26-27-45-42(30-35)41-20-12-13-21-44(41)49(45)36-14-6-5-7-15-36/h5-30H,3-4H2,1-2H3.
What are the key properties of 5,7-diethyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
5,7-diethyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 644.82 g/mol, XLogP of 12.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-diethyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 59228491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).