2-[4-[2-[2-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-2,3-dihydro-1,3-benzoxazole

C49H34N2O — CID 91547289

IUPAC2-[4-[2-[2-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-2,3-dihydro-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccccc5-c5ccccc5-c5ccc(C6Nc7ccccc7O6)cc5)ccc43)cc2)cc1
InChIInChI=1S/C49H34N2O/c1-2-12-33(13-3-1)34-26-29-38(30-27-34)51-46-20-10-8-18-43(46)44-32-37(28-31-47(44)51)40-15-5-7-17-42(40)41-16-6-4-14-39(41)35-22-24-36(25-23-35)49-50-45-19-9-11-21-48(45)52-49/h1-32,49-50H
InChIKeyVIIUATJSWHZMRQ-UHFFFAOYSA-N
MW666.82 g/mol
LogP12.95
Rot. Bonds6

About 2-[4-[2-[2-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-2,3-dihydro-1,3-benzoxazole

2-[4-[2-[2-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-2,3-dihydro-1,3-benzoxazole (PubChem CID 91547289) has the molecular formula C49H34N2O and a molecular weight of 666.82 g/mol. Its IUPAC name is 2-[4-[2-[2-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-2,3-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[2-[2-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-2,3-dihydro-1,3-benzoxazole
PubChem CID91547289
Molecular FormulaC49H34N2O
Molecular Weight666.82 g/mol
Exact Mass666.27
IUPAC Name2-[4-[2-[2-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-2,3-dihydro-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccccc5-c5ccccc5-c5ccc(C6Nc7ccccc7O6)cc5)ccc43)cc2)cc1
InChIInChI=1S/C49H34N2O/c1-2-12-33(13-3-1)34-26-29-38(30-27-34)51-46-20-10-8-18-43(46)44-32-37(28-31-47(44)51)40-15-5-7-17-42(40)41-16-6-4-14-39(41)35-22-24-36(25-23-35)49-50-45-19-9-11-21-48(45)52-49/h1-32,49-50H
InChIKeyVIIUATJSWHZMRQ-UHFFFAOYSA-N
XLogP12.95
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 512.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-2,3-dihydro-1,3-benzoxazole?
The IUPAC name of 2-[4-[2-[2-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-2,3-dihydro-1,3-benzoxazole (CID 91547289) is 2-[4-[2-[2-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-2,3-dihydro-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[2-[2-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-2,3-dihydro-1,3-benzoxazole?
The canonical SMILES for 2-[4-[2-[2-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-2,3-dihydro-1,3-benzoxazole is c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccccc5-c5ccccc5-c5ccc(C6Nc7ccccc7O6)cc5)ccc43)cc2)cc1.
What is the InChIKey of 2-[4-[2-[2-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-2,3-dihydro-1,3-benzoxazole?
The InChIKey is VIIUATJSWHZMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2O/c1-2-12-33(13-3-1)34-26-29-38(30-27-34)51-46-20-10-8-18-43(46)44-32-37(28-31-47(44)51)40-15-5-7-17-42(40)41-16-6-4-14-39(41)35-22-24-36(25-23-35)49-50-45-19-9-11-21-48(45)52-49/h1-32,49-50H.
What are the key properties of 2-[4-[2-[2-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-2,3-dihydro-1,3-benzoxazole?
2-[4-[2-[2-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-2,3-dihydro-1,3-benzoxazole has a molecular weight of 666.82 g/mol, XLogP of 12.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-2,3-dihydro-1,3-benzoxazole is sourced from PubChem (CID 91547289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).