2-[3-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole

C53H34N4O — CID 122628989

IUPAC2-[3-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5cccc(-c6cccc(-c7nc8ccccc8o7)c6)c5)c4)c3)nc3c2c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C53H34N4O/c1-3-15-35(16-4-1)50-49-45-27-7-9-29-47(45)57(44-25-5-2-6-26-44)52(49)56-51(55-50)42-23-13-21-40(33-42)38-19-11-17-36(31-38)37-18-12-20-39(32-37)41-22-14-24-43(34-41)53-54-46-28-8-10-30-48(46)58-53/h1-34H
InChIKeyUFZBURKEUUGPKG-UHFFFAOYSA-N
MW742.88 g/mol
LogP13.72
Rot. Bonds7

About 2-[3-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole

2-[3-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole (PubChem CID 122628989) has the molecular formula C53H34N4O and a molecular weight of 742.88 g/mol. Its IUPAC name is 2-[3-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole
PubChem CID122628989
Molecular FormulaC53H34N4O
Molecular Weight742.88 g/mol
Exact Mass742.27
IUPAC Name2-[3-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5cccc(-c6cccc(-c7nc8ccccc8o7)c6)c5)c4)c3)nc3c2c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C53H34N4O/c1-3-15-35(16-4-1)50-49-45-27-7-9-29-47(45)57(44-25-5-2-6-26-44)52(49)56-51(55-50)42-23-13-21-40(33-42)38-19-11-17-36(31-38)37-18-12-20-39(32-37)41-22-14-24-43(34-41)53-54-46-28-8-10-30-48(46)58-53/h1-34H
InChIKeyUFZBURKEUUGPKG-UHFFFAOYSA-N
XLogP13.72
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.88
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole (CID 122628989) is 2-[3-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5cccc(-c6cccc(-c7nc8ccccc8o7)c6)c5)c4)c3)nc3c2c2ccccc2n3-c2ccccc2)cc1.
What is the InChIKey of 2-[3-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole?
The InChIKey is UFZBURKEUUGPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4O/c1-3-15-35(16-4-1)50-49-45-27-7-9-29-47(45)57(44-25-5-2-6-26-44)52(49)56-51(55-50)42-23-13-21-40(33-42)38-19-11-17-36(31-38)37-18-12-20-39(32-37)41-22-14-24-43(34-41)53-54-46-28-8-10-30-48(46)58-53/h1-34H.
What are the key properties of 2-[3-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole?
2-[3-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 742.88 g/mol, XLogP of 13.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-[3-(4,9-diphenylpyrimido[4,5-b]indol-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 122628989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).