4-(N-[3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol

C66H45N3O2 — CID 142751449

IUPAC4-(N-[3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol
SMILESOc1ccc(N(c2ccc(O)cc2)c2cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2)cc1
InChIInChI=1S/C66H45N3O2/c70-57-29-25-52(26-30-57)67(53-27-31-58(71)32-28-53)54-41-55(68-63-33-21-48(44-13-5-1-6-14-44)37-59(63)60-38-49(22-34-64(60)68)45-15-7-2-8-16-45)43-56(42-54)69-65-35-23-50(46-17-9-3-10-18-46)39-61(65)62-40-51(24-36-66(62)69)47-19-11-4-12-20-47/h1-43,70-71H
InChIKeyFDVUYSMFXNKTMP-UHFFFAOYSA-N
MW912.11 g/mol
LogP17.43
Rot. Bonds9

About 4-(N-[3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol

4-(N-[3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol (PubChem CID 142751449) has the molecular formula C66H45N3O2 and a molecular weight of 912.11 g/mol. Its IUPAC name is 4-(N-[3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol.

Molecular Properties

Compound Name4-(N-[3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol
PubChem CID142751449
Molecular FormulaC66H45N3O2
Molecular Weight912.11 g/mol
Exact Mass911.35
IUPAC Name4-(N-[3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol
SMILESOc1ccc(N(c2ccc(O)cc2)c2cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2)cc1
InChIInChI=1S/C66H45N3O2/c70-57-29-25-52(26-30-57)67(53-27-31-58(71)32-28-53)54-41-55(68-63-33-21-48(44-13-5-1-6-14-44)37-59(63)60-38-49(22-34-64(60)68)45-15-7-2-8-16-45)43-56(42-54)69-65-35-23-50(46-17-9-3-10-18-46)39-61(65)62-40-51(24-36-66(62)69)47-19-11-4-12-20-47/h1-43,70-71H
InChIKeyFDVUYSMFXNKTMP-UHFFFAOYSA-N
XLogP17.43
TPSA53.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.11
LogP ≤ 517.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(N-[3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol?
The IUPAC name of 4-(N-[3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol (CID 142751449) is 4-(N-[3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol.
What is the SMILES notation for 4-(N-[3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol?
The canonical SMILES for 4-(N-[3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol is Oc1ccc(N(c2ccc(O)cc2)c2cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)cc(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)c2)cc1.
What is the InChIKey of 4-(N-[3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol?
The InChIKey is FDVUYSMFXNKTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45N3O2/c70-57-29-25-52(26-30-57)67(53-27-31-58(71)32-28-53)54-41-55(68-63-33-21-48(44-13-5-1-6-14-44)37-59(63)60-38-49(22-34-64(60)68)45-15-7-2-8-16-45)43-56(42-54)69-65-35-23-50(46-17-9-3-10-18-46)39-61(65)62-40-51(24-36-66(62)69)47-19-11-4-12-20-47/h1-43,70-71H.
What are the key properties of 4-(N-[3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol?
4-(N-[3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol has a molecular weight of 912.11 g/mol, XLogP of 17.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol is sourced from PubChem (CID 142751449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).