carbonic acid;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol

C37H30N2O5 — CID 19934289

IUPACcarbonic acid;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol
SMILESO=C(O)O.Oc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(O)c4)cc3)cc2)c1
InChIInChI=1S/C36H28N2O2.CH2O3/c39-35-15-7-13-33(25-35)37(29-9-3-1-4-10-29)31-21-17-27(18-22-31)28-19-23-32(24-20-28)38(30-11-5-2-6-12-30)34-14-8-16-36(40)26-34;2-1(3)4/h1-26,39-40H;(H2,2,3,4)
InChIKeyDBCQWRHODIMOTH-UHFFFAOYSA-N
MW582.66 g/mol
LogP9.93
Rot. Bonds7

About carbonic acid;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol

carbonic acid;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol (PubChem CID 19934289) has the molecular formula C37H30N2O5 and a molecular weight of 582.66 g/mol. Its IUPAC name is carbonic acid;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol.

Molecular Properties

Compound Namecarbonic acid;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol
PubChem CID19934289
Molecular FormulaC37H30N2O5
Molecular Weight582.66 g/mol
Exact Mass582.22
IUPAC Namecarbonic acid;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol
SMILESO=C(O)O.Oc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(O)c4)cc3)cc2)c1
InChIInChI=1S/C36H28N2O2.CH2O3/c39-35-15-7-13-33(25-35)37(29-9-3-1-4-10-29)31-21-17-27(18-22-31)28-19-23-32(24-20-28)38(30-11-5-2-6-12-30)34-14-8-16-36(40)26-34;2-1(3)4/h1-26,39-40H;(H2,2,3,4)
InChIKeyDBCQWRHODIMOTH-UHFFFAOYSA-N
XLogP9.93
TPSA104.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 59.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol?
The IUPAC name of carbonic acid;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol (CID 19934289) is carbonic acid;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol.
What is the SMILES notation for carbonic acid;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol?
The canonical SMILES for carbonic acid;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol is O=C(O)O.Oc1cccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4cccc(O)c4)cc3)cc2)c1.
What is the InChIKey of carbonic acid;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol?
The InChIKey is DBCQWRHODIMOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O2.CH2O3/c39-35-15-7-13-33(25-35)37(29-9-3-1-4-10-29)31-21-17-27(18-22-31)28-19-23-32(24-20-28)38(30-11-5-2-6-12-30)34-14-8-16-36(40)26-34;2-1(3)4/h1-26,39-40H;(H2,2,3,4).
What are the key properties of carbonic acid;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol?
carbonic acid;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol has a molecular weight of 582.66 g/mol, XLogP of 9.93, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;3-(N-[4-[4-(N-(3-hydroxyphenyl)anilino)phenyl]phenyl]anilino)phenol is sourced from PubChem (CID 19934289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).