bis(1-(1-adamantyl)-2-(10-chloro-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol);methane

C43H52Cl2N6O2 — CID 160881817

IUPACbis(1-(1-adamantyl)-2-(10-chloro-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol);methane
SMILESC.OC(CC1c2cc(Cl)ncc2-c2cncn21)C12CC3CC(CC(C3)C1)C2.OC(CC1c2cc(Cl)ncc2-c2cncn21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/2C21H24ClN3O.CH4/c2*22-20-4-15-16(9-24-20)18-10-23-11-25(18)17(15)5-19(26)21-6-12-1-13(7-21)3-14(2-12)8-21;/h2*4,9-14,17,19,26H,1-3,5-8H2;1H4
InChIKeySNDBHHRZNOJBNH-UHFFFAOYSA-N
MW755.84 g/mol
LogP9.57
Rot. Bonds6

About bis(1-(1-adamantyl)-2-(10-chloro-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol);methane

bis(1-(1-adamantyl)-2-(10-chloro-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol);methane (PubChem CID 160881817) has the molecular formula C43H52Cl2N6O2 and a molecular weight of 755.84 g/mol. Its IUPAC name is bis(1-(1-adamantyl)-2-(10-chloro-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol);methane.

Molecular Properties

Compound Namebis(1-(1-adamantyl)-2-(10-chloro-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol);methane
PubChem CID160881817
Molecular FormulaC43H52Cl2N6O2
Molecular Weight755.84 g/mol
Exact Mass754.35
IUPAC Namebis(1-(1-adamantyl)-2-(10-chloro-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol);methane
SMILESC.OC(CC1c2cc(Cl)ncc2-c2cncn21)C12CC3CC(CC(C3)C1)C2.OC(CC1c2cc(Cl)ncc2-c2cncn21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/2C21H24ClN3O.CH4/c2*22-20-4-15-16(9-24-20)18-10-23-11-25(18)17(15)5-19(26)21-6-12-1-13(7-21)3-14(2-12)8-21;/h2*4,9-14,17,19,26H,1-3,5-8H2;1H4
InChIKeySNDBHHRZNOJBNH-UHFFFAOYSA-N
XLogP9.57
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.84
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze bis(1-(1-adamantyl)-2-(10-chloro-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol);methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-(1-adamantyl)-2-(10-chloro-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol);methane?
The IUPAC name of bis(1-(1-adamantyl)-2-(10-chloro-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol);methane (CID 160881817) is bis(1-(1-adamantyl)-2-(10-chloro-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol);methane.
What is the SMILES notation for bis(1-(1-adamantyl)-2-(10-chloro-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol);methane?
The canonical SMILES for bis(1-(1-adamantyl)-2-(10-chloro-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol);methane is C.OC(CC1c2cc(Cl)ncc2-c2cncn21)C12CC3CC(CC(C3)C1)C2.OC(CC1c2cc(Cl)ncc2-c2cncn21)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of bis(1-(1-adamantyl)-2-(10-chloro-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol);methane?
The InChIKey is SNDBHHRZNOJBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H24ClN3O.CH4/c2*22-20-4-15-16(9-24-20)18-10-23-11-25(18)17(15)5-19(26)21-6-12-1-13(7-21)3-14(2-12)8-21;/h2*4,9-14,17,19,26H,1-3,5-8H2;1H4.
What are the key properties of bis(1-(1-adamantyl)-2-(10-chloro-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol);methane?
bis(1-(1-adamantyl)-2-(10-chloro-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol);methane has a molecular weight of 755.84 g/mol, XLogP of 9.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(1-adamantyl)-2-(10-chloro-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol);methane is sourced from PubChem (CID 160881817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).