4-[16-(4-hydroxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-yl]phenol

C33H21NO2 — CID 166444265

IUPAC4-[16-(4-hydroxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-yl]phenol
SMILESOc1ccc(-c2cc3cc4cc(-c5ccc(O)cc5)c5ccccc5c4nc3c3ccccc23)cc1
InChIInChI=1S/C33H21NO2/c35-24-13-9-20(10-14-24)30-18-22-17-23-19-31(21-11-15-25(36)16-12-21)27-6-2-4-8-29(27)33(23)34-32(22)28-7-3-1-5-26(28)30/h1-19,35-36H
InChIKeyYUMRYQZPDBNXMJ-UHFFFAOYSA-N
MW463.54 g/mol
LogP8.44
Rot. Bonds2

About 4-[16-(4-hydroxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-yl]phenol

4-[16-(4-hydroxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-yl]phenol (PubChem CID 166444265) has the molecular formula C33H21NO2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-[16-(4-hydroxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-yl]phenol.

Molecular Properties

Compound Name4-[16-(4-hydroxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-yl]phenol
PubChem CID166444265
Molecular FormulaC33H21NO2
Molecular Weight463.54 g/mol
Exact Mass463.16
IUPAC Name4-[16-(4-hydroxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-yl]phenol
SMILESOc1ccc(-c2cc3cc4cc(-c5ccc(O)cc5)c5ccccc5c4nc3c3ccccc23)cc1
InChIInChI=1S/C33H21NO2/c35-24-13-9-20(10-14-24)30-18-22-17-23-19-31(21-11-15-25(36)16-12-21)27-6-2-4-8-29(27)33(23)34-32(22)28-7-3-1-5-26(28)30/h1-19,35-36H
InChIKeyYUMRYQZPDBNXMJ-UHFFFAOYSA-N
XLogP8.44
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[16-(4-hydroxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-yl]phenol with MolForge

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Related Compounds

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CID 1235256
4-{[2-(Naphthalen-2-yl)quinolin-4-yl]amino}phenol
CID 44296995
(1S,14R,15R)-25-(2-phenylethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol
CID 57399446
(1S,14R,15R)-25-benzyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol
CID 57401207
2-Benzo[a]phenazin-5-ylnaphthalen-1-ol
CID 136007823
12-Phenylbenzo[b]acridin-9-ol;hydrochloride
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12-Phenylbenzo[b]acridin-3-ol;hydrochloride
CID 137643006
12-Phenylbenzo[b]acridin-4-ol;hydrochloride
CID 137652975
3-(2-Methylquinolin-7-yl)phenol
CID 44432667
1-(Benzo[a]phenazin-5-yl)naphthalen-2-ol
CID 136007873

Frequently Asked Questions

What is the IUPAC name of 4-[16-(4-hydroxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-yl]phenol?
The IUPAC name of 4-[16-(4-hydroxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-yl]phenol (CID 166444265) is 4-[16-(4-hydroxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-yl]phenol.
What is the SMILES notation for 4-[16-(4-hydroxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-yl]phenol?
The canonical SMILES for 4-[16-(4-hydroxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-yl]phenol is Oc1ccc(-c2cc3cc4cc(-c5ccc(O)cc5)c5ccccc5c4nc3c3ccccc23)cc1.
What is the InChIKey of 4-[16-(4-hydroxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-yl]phenol?
The InChIKey is YUMRYQZPDBNXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21NO2/c35-24-13-9-20(10-14-24)30-18-22-17-23-19-31(21-11-15-25(36)16-12-21)27-6-2-4-8-29(27)33(23)34-32(22)28-7-3-1-5-26(28)30/h1-19,35-36H.
What are the key properties of 4-[16-(4-hydroxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-yl]phenol?
4-[16-(4-hydroxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-yl]phenol has a molecular weight of 463.54 g/mol, XLogP of 8.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[16-(4-hydroxyphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-10-yl]phenol is sourced from PubChem (CID 166444265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).