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

C46H37N3O2 — CID 142751444

IUPAC4-(N-[3,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(N(c2ccc(O)cc2)c2ccc(O)cc2)cc(-n2c3ccc(C)cc3c3cc(C)ccc32)c1
InChIInChI=1S/C46H37N3O2/c1-28-5-17-43-39(21-28)40-22-29(2)6-18-44(40)48(43)35-25-34(47(32-9-13-37(50)14-10-32)33-11-15-38(51)16-12-33)26-36(27-35)49-45-19-7-30(3)23-41(45)42-24-31(4)8-20-46(42)49/h5-27,50-51H,1-4H3
InChIKeyIQPADFUMPKYODS-UHFFFAOYSA-N
MW663.82 g/mol
LogP12.00
Rot. Bonds5

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

4-(N-[3,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol (PubChem CID 142751444) has the molecular formula C46H37N3O2 and a molecular weight of 663.82 g/mol. Its IUPAC name is 4-(N-[3,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol.

Molecular Properties

Compound Name4-(N-[3,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol
PubChem CID142751444
Molecular FormulaC46H37N3O2
Molecular Weight663.82 g/mol
Exact Mass663.29
IUPAC Name4-(N-[3,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(N(c2ccc(O)cc2)c2ccc(O)cc2)cc(-n2c3ccc(C)cc3c3cc(C)ccc32)c1
InChIInChI=1S/C46H37N3O2/c1-28-5-17-43-39(21-28)40-22-29(2)6-18-44(40)48(43)35-25-34(47(32-9-13-37(50)14-10-32)33-11-15-38(51)16-12-33)26-36(27-35)49-45-19-7-30(3)23-41(45)42-24-31(4)8-20-46(42)49/h5-27,50-51H,1-4H3
InChIKeyIQPADFUMPKYODS-UHFFFAOYSA-N
XLogP12.00
TPSA53.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 512.00
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-dimethylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol?
The IUPAC name of 4-(N-[3,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol (CID 142751444) is 4-(N-[3,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol.
What is the SMILES notation for 4-(N-[3,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol?
The canonical SMILES for 4-(N-[3,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(N(c2ccc(O)cc2)c2ccc(O)cc2)cc(-n2c3ccc(C)cc3c3cc(C)ccc32)c1.
What is the InChIKey of 4-(N-[3,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol?
The InChIKey is IQPADFUMPKYODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37N3O2/c1-28-5-17-43-39(21-28)40-22-29(2)6-18-44(40)48(43)35-25-34(47(32-9-13-37(50)14-10-32)33-11-15-38(51)16-12-33)26-36(27-35)49-45-19-7-30(3)23-41(45)42-24-31(4)8-20-46(42)49/h5-27,50-51H,1-4H3.
What are the key properties of 4-(N-[3,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol?
4-(N-[3,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol has a molecular weight of 663.82 g/mol, XLogP of 12.00, 5 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-dimethylcarbazol-9-yl)phenyl]-4-hydroxyanilino)phenol is sourced from PubChem (CID 142751444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).