5-cyclohexyl-8-[2-[2-(5-cyclohexyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-fluorophenyl]-5-fluorophenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C44H38F2N6 — CID 67988511

IUPAC5-cyclohexyl-8-[2-[2-(5-cyclohexyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-fluorophenyl]-5-fluorophenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESFc1ccc(-c2ccc(F)cc2-n2c3ccncc3c3cnc(C4CCCCC4)cc32)c(-n2c3ccncc3c3cnc(C4CCCCC4)cc32)c1
InChIInChI=1S/C44H38F2N6/c45-29-11-13-31(41(19-29)51-39-15-17-47-23-33(39)35-25-49-37(21-43(35)51)27-7-3-1-4-8-27)32-14-12-30(46)20-42(32)52-40-16-18-48-24-34(40)36-26-50-38(22-44(36)52)28-9-5-2-6-10-28/h11-28H,1-10H2
InChIKeyKBMZZXKAHTVENT-UHFFFAOYSA-N
MW688.83 g/mol
LogP11.50
Rot. Bonds5

About 5-cyclohexyl-8-[2-[2-(5-cyclohexyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-fluorophenyl]-5-fluorophenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

5-cyclohexyl-8-[2-[2-(5-cyclohexyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-fluorophenyl]-5-fluorophenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 67988511) has the molecular formula C44H38F2N6 and a molecular weight of 688.83 g/mol. Its IUPAC name is 5-cyclohexyl-8-[2-[2-(5-cyclohexyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-fluorophenyl]-5-fluorophenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name5-cyclohexyl-8-[2-[2-(5-cyclohexyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-fluorophenyl]-5-fluorophenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID67988511
Molecular FormulaC44H38F2N6
Molecular Weight688.83 g/mol
Exact Mass688.31
IUPAC Name5-cyclohexyl-8-[2-[2-(5-cyclohexyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-fluorophenyl]-5-fluorophenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESFc1ccc(-c2ccc(F)cc2-n2c3ccncc3c3cnc(C4CCCCC4)cc32)c(-n2c3ccncc3c3cnc(C4CCCCC4)cc32)c1
InChIInChI=1S/C44H38F2N6/c45-29-11-13-31(41(19-29)51-39-15-17-47-23-33(39)35-25-49-37(21-43(35)51)27-7-3-1-4-8-27)32-14-12-30(46)20-42(32)52-40-16-18-48-24-34(40)36-26-50-38(22-44(36)52)28-9-5-2-6-10-28/h11-28H,1-10H2
InChIKeyKBMZZXKAHTVENT-UHFFFAOYSA-N
XLogP11.50
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-cyclohexyl-8-[2-[2-(5-cyclohexyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-fluorophenyl]-5-fluorophenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-8-[2-[2-(5-cyclohexyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-fluorophenyl]-5-fluorophenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 5-cyclohexyl-8-[2-[2-(5-cyclohexyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-fluorophenyl]-5-fluorophenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 67988511) is 5-cyclohexyl-8-[2-[2-(5-cyclohexyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-fluorophenyl]-5-fluorophenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 5-cyclohexyl-8-[2-[2-(5-cyclohexyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-fluorophenyl]-5-fluorophenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 5-cyclohexyl-8-[2-[2-(5-cyclohexyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-fluorophenyl]-5-fluorophenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is Fc1ccc(-c2ccc(F)cc2-n2c3ccncc3c3cnc(C4CCCCC4)cc32)c(-n2c3ccncc3c3cnc(C4CCCCC4)cc32)c1.
What is the InChIKey of 5-cyclohexyl-8-[2-[2-(5-cyclohexyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-fluorophenyl]-5-fluorophenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is KBMZZXKAHTVENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38F2N6/c45-29-11-13-31(41(19-29)51-39-15-17-47-23-33(39)35-25-49-37(21-43(35)51)27-7-3-1-4-8-27)32-14-12-30(46)20-42(32)52-40-16-18-48-24-34(40)36-26-50-38(22-44(36)52)28-9-5-2-6-10-28/h11-28H,1-10H2.
What are the key properties of 5-cyclohexyl-8-[2-[2-(5-cyclohexyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-fluorophenyl]-5-fluorophenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
5-cyclohexyl-8-[2-[2-(5-cyclohexyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-fluorophenyl]-5-fluorophenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 688.83 g/mol, XLogP of 11.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-8-[2-[2-(5-cyclohexyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-fluorophenyl]-5-fluorophenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 67988511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).