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

C49H31N3O — CID 158893330

IUPAC6-(9-phenylcarbazol-3-yl)-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5nc6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6o5)cc4)ccc32)cc1
InChIInChI=1S/C49H31N3O/c1-3-11-37(12-4-1)51-44-17-9-7-15-39(44)41-29-34(24-27-46(41)51)32-19-21-33(22-20-32)49-50-43-26-23-36(31-48(43)53-49)35-25-28-47-42(30-35)40-16-8-10-18-45(40)52(47)38-13-5-2-6-14-38/h1-31H
InChIKeyWWXNPCFFQMLHKP-UHFFFAOYSA-N
MW677.81 g/mol
LogP13.02
Rot. Bonds5

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

6-(9-phenylcarbazol-3-yl)-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole (PubChem CID 158893330) has the molecular formula C49H31N3O and a molecular weight of 677.81 g/mol. Its IUPAC name is 6-(9-phenylcarbazol-3-yl)-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-(9-phenylcarbazol-3-yl)-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
PubChem CID158893330
Molecular FormulaC49H31N3O
Molecular Weight677.81 g/mol
Exact Mass677.25
IUPAC Name6-(9-phenylcarbazol-3-yl)-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5nc6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6o5)cc4)ccc32)cc1
InChIInChI=1S/C49H31N3O/c1-3-11-37(12-4-1)51-44-17-9-7-15-39(44)41-29-34(24-27-46(41)51)32-19-21-33(22-20-32)49-50-43-26-23-36(31-48(43)53-49)35-25-28-47-42(30-35)40-16-8-10-18-45(40)52(47)38-13-5-2-6-14-38/h1-31H
InChIKeyWWXNPCFFQMLHKP-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-(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
6-ethyl-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
CID 59227964
2-[6-(1,3-benzoxazol-2-yl)-9-[4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155366571
2-[9-(4-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228212
2-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzofuro[2,3-g][1,3]benzoxazole
CID 167452861
6-tert-butyl-2-[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzoxazole
CID 59228139
2-[6-(1,3-benzoxazol-2-yl)-9-phenylcarbazol-3-yl]-1,3-benzoxazole
CID 155366285
6-tert-butyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 59228286
2-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228196
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

Frequently Asked Questions

What is the IUPAC name of 6-(9-phenylcarbazol-3-yl)-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 6-(9-phenylcarbazol-3-yl)-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole (CID 158893330) is 6-(9-phenylcarbazol-3-yl)-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 6-(9-phenylcarbazol-3-yl)-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 6-(9-phenylcarbazol-3-yl)-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole is c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5nc6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6o5)cc4)ccc32)cc1.
What is the InChIKey of 6-(9-phenylcarbazol-3-yl)-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole?
The InChIKey is WWXNPCFFQMLHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3O/c1-3-11-37(12-4-1)51-44-17-9-7-15-39(44)41-29-34(24-27-46(41)51)32-19-21-33(22-20-32)49-50-43-26-23-36(31-48(43)53-49)35-25-28-47-42(30-35)40-16-8-10-18-45(40)52(47)38-13-5-2-6-14-38/h1-31H.
What are the key properties of 6-(9-phenylcarbazol-3-yl)-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole?
6-(9-phenylcarbazol-3-yl)-2-[4-(9-phenylcarbazol-3-yl)phenyl]-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 6-(9-phenylcarbazol-3-yl)-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 158893330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).