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

C18H10Cl2N6O — CID 3373571

IUPAC3-[10-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol
SMILESOc1cccc(-c2nnc3c4cnn(-c5ccc(Cl)c(Cl)c5)c4ncn23)c1
InChIInChI=1S/C18H10Cl2N6O/c19-14-5-4-11(7-15(14)20)26-17-13(8-22-26)18-24-23-16(25(18)9-21-17)10-2-1-3-12(27)6-10/h1-9,27H
InChIKeyRJOBLIXIUKQNPA-UHFFFAOYSA-N
MW397.23 g/mol
LogP4.14
Rot. Bonds2

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

3-[10-(3,4-dichlorophenyl)-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 3373571) has the molecular formula C18H10Cl2N6O and a molecular weight of 397.23 g/mol. Its IUPAC name is 3-[10-(3,4-dichlorophenyl)-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 Name3-[10-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol
PubChem CID3373571
Molecular FormulaC18H10Cl2N6O
Molecular Weight397.23 g/mol
Exact Mass396.03
IUPAC Name3-[10-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol
SMILESOc1cccc(-c2nnc3c4cnn(-c5ccc(Cl)c(Cl)c5)c4ncn23)c1
InChIInChI=1S/C18H10Cl2N6O/c19-14-5-4-11(7-15(14)20)26-17-13(8-22-26)18-24-23-16(25(18)9-21-17)10-2-1-3-12(27)6-10/h1-9,27H
InChIKeyRJOBLIXIUKQNPA-UHFFFAOYSA-N
XLogP4.14
TPSA81.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[10-(3,4-dichlorophenyl)-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 3-[10-(3,4-dichlorophenyl)-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 3-[10-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol (CID 3373571) is 3-[10-(3,4-dichlorophenyl)-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 3-[10-(3,4-dichlorophenyl)-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 3-[10-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol is Oc1cccc(-c2nnc3c4cnn(-c5ccc(Cl)c(Cl)c5)c4ncn23)c1.
What is the InChIKey of 3-[10-(3,4-dichlorophenyl)-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 RJOBLIXIUKQNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2N6O/c19-14-5-4-11(7-15(14)20)26-17-13(8-22-26)18-24-23-16(25(18)9-21-17)10-2-1-3-12(27)6-10/h1-9,27H.
What are the key properties of 3-[10-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]phenol?
3-[10-(3,4-dichlorophenyl)-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 397.23 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(3,4-dichlorophenyl)-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 3373571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).