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

C18H11ClN6O — CID 2017914

IUPAC2-[10-(4-chlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol
SMILESOc1ccccc1-c1nnc2c3cnn(-c4ccc(Cl)cc4)c3ncn12
InChIInChI=1S/C18H11ClN6O/c19-11-5-7-12(8-6-11)25-16-14(9-21-25)18-23-22-17(24(18)10-20-16)13-3-1-2-4-15(13)26/h1-10,26H
InChIKeyXPGGVTZJBBOTDK-UHFFFAOYSA-N
MW362.78 g/mol
LogP3.49
Rot. Bonds2

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

2-[10-(4-chlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol (PubChem CID 2017914) has the molecular formula C18H11ClN6O and a molecular weight of 362.78 g/mol. Its IUPAC name is 2-[10-(4-chlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol.

Molecular Properties

Compound Name2-[10-(4-chlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol
PubChem CID2017914
Molecular FormulaC18H11ClN6O
Molecular Weight362.78 g/mol
Exact Mass362.07
IUPAC Name2-[10-(4-chlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol
SMILESOc1ccccc1-c1nnc2c3cnn(-c4ccc(Cl)cc4)c3ncn12
InChIInChI=1S/C18H11ClN6O/c19-11-5-7-12(8-6-11)25-16-14(9-21-25)18-23-22-17(24(18)10-20-16)13-3-1-2-4-15(13)26/h1-10,26H
InChIKeyXPGGVTZJBBOTDK-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 2-[10-(4-chlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[10-(4-chlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol?
The IUPAC name of 2-[10-(4-chlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol (CID 2017914) is 2-[10-(4-chlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol.
What is the SMILES notation for 2-[10-(4-chlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol?
The canonical SMILES for 2-[10-(4-chlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol is Oc1ccccc1-c1nnc2c3cnn(-c4ccc(Cl)cc4)c3ncn12.
What is the InChIKey of 2-[10-(4-chlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol?
The InChIKey is XPGGVTZJBBOTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN6O/c19-11-5-7-12(8-6-11)25-16-14(9-21-25)18-23-22-17(24(18)10-20-16)13-3-1-2-4-15(13)26/h1-10,26H.
What are the key properties of 2-[10-(4-chlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol?
2-[10-(4-chlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-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 2-[10-(4-chlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol is sourced from PubChem (CID 2017914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).