4-[10-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol

C18H11ClN6O — CID 4974921

IUPAC4-[10-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol
SMILESOc1ccc(-c2nc3c4cnn(-c5ccccc5Cl)c4ncn3n2)cc1
InChIInChI=1S/C18H11ClN6O/c19-14-3-1-2-4-15(14)25-17-13(9-21-25)18-22-16(23-24(18)10-20-17)11-5-7-12(26)8-6-11/h1-10,26H
InChIKeyXBQIBIMRADULSX-UHFFFAOYSA-N
MW362.78 g/mol
LogP3.49
Rot. Bonds2

About 4-[10-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol

4-[10-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol (PubChem CID 4974921) has the molecular formula C18H11ClN6O and a molecular weight of 362.78 g/mol. Its IUPAC name is 4-[10-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol.

Molecular Properties

Compound Name4-[10-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol
PubChem CID4974921
Molecular FormulaC18H11ClN6O
Molecular Weight362.78 g/mol
Exact Mass362.07
IUPAC Name4-[10-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol
SMILESOc1ccc(-c2nc3c4cnn(-c5ccccc5Cl)c4ncn3n2)cc1
InChIInChI=1S/C18H11ClN6O/c19-14-3-1-2-4-15(14)25-17-13(9-21-25)18-22-16(23-24(18)10-20-17)11-5-7-12(26)8-6-11/h1-10,26H
InChIKeyXBQIBIMRADULSX-UHFFFAOYSA-N
XLogP3.49
TPSA81.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.78
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[10-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol with MolForge

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Related Compounds

10-(2-chlorophenyl)-4-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4912225
10-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4903192
10-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 3897055
10-(2-chlorophenyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene;4-(furan-2-yl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 158183908
4-(2-chlorophenyl)-10-(2,4-dimethylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4282266
4-(4-tert-butylphenyl)-10-(4-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 2005236
5-[10-(3,4-dimethylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]benzene-1,3-diol
CID 2016920
10-(3,4-dichlorophenyl)-4-(3-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 3377066
4-[4-[(2,6-dimethylphenoxy)methyl]phenyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19582237
4-(4-chlorophenyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 11036145
10-(3,4-dichlorophenyl)-4-(2-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 2022678
10-benzyl-4-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 753586

Frequently Asked Questions

What is the IUPAC name of 4-[10-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol?
The IUPAC name of 4-[10-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol (CID 4974921) is 4-[10-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol.
What is the SMILES notation for 4-[10-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol?
The canonical SMILES for 4-[10-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol is Oc1ccc(-c2nc3c4cnn(-c5ccccc5Cl)c4ncn3n2)cc1.
What is the InChIKey of 4-[10-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol?
The InChIKey is XBQIBIMRADULSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN6O/c19-14-3-1-2-4-15(14)25-17-13(9-21-25)18-22-16(23-24(18)10-20-17)11-5-7-12(26)8-6-11/h1-10,26H.
What are the key properties of 4-[10-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol?
4-[10-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol has a molecular weight of 362.78 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenol is sourced from PubChem (CID 4974921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).