6-tert-butyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole

C47H36N2O — CID 59228286

IUPAC6-tert-butyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2nc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)oc2c1
InChIInChI=1S/C47H36N2O/c1-47(2,3)34-26-27-42-45(30-34)50-46(48-42)32-23-21-31(22-24-32)36-15-7-9-17-38(36)39-18-10-8-16-37(39)33-25-28-44-41(29-33)40-19-11-12-20-43(40)49(44)35-13-5-4-6-14-35/h4-30H,1-3H3
InChIKeyHZZCBHSXLWRSJH-UHFFFAOYSA-N
MW644.82 g/mol
LogP12.89
Rot. Bonds5

About 6-tert-butyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole

6-tert-butyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (PubChem CID 59228286) has the molecular formula C47H36N2O and a molecular weight of 644.82 g/mol. Its IUPAC name is 6-tert-butyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-tert-butyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
PubChem CID59228286
Molecular FormulaC47H36N2O
Molecular Weight644.82 g/mol
Exact Mass644.28
IUPAC Name6-tert-butyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2nc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)oc2c1
InChIInChI=1S/C47H36N2O/c1-47(2,3)34-26-27-42-45(30-34)50-46(48-42)32-23-21-31(22-24-32)36-15-7-9-17-38(36)39-18-10-8-16-37(39)33-25-28-44-41(29-33)40-19-11-12-20-43(40)49(44)35-13-5-4-6-14-35/h4-30H,1-3H3
InChIKeyHZZCBHSXLWRSJH-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-[2-[2-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 59228443
6-tert-butyl-2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzoxazole
CID 59228139
6-(9-phenylcarbazol-3-yl)-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
CID 158893330
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
2-[4-[9-(4-tert-butylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 59228018
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
7-iodo-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 59228464
6-ethyl-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
CID 59227964
2-(4-carbazol-9-ylphenyl)-6-phenyl-1,3-benzoxazole
CID 59228217
5,7-ditert-butyl-2-[4-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 59228523

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 6-tert-butyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (CID 59228286) is 6-tert-butyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 6-tert-butyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 6-tert-butyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is CC(C)(C)c1ccc2nc(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)oc2c1.
What is the InChIKey of 6-tert-butyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The InChIKey is HZZCBHSXLWRSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N2O/c1-47(2,3)34-26-27-42-45(30-34)50-46(48-42)32-23-21-31(22-24-32)36-15-7-9-17-38(36)39-18-10-8-16-37(39)33-25-28-44-41(29-33)40-19-11-12-20-43(40)49(44)35-13-5-4-6-14-35/h4-30H,1-3H3.
What are the key properties of 6-tert-butyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
6-tert-butyl-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 12.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 59228286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).