5-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-[4-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-fluorophenyl]benzonitrile

C45H38FN7 — CID 67989488

IUPAC5-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-[4-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-fluorophenyl]benzonitrile
SMILESN#Cc1cc(-n2c3cnccc3c3cc(C4CCCCC4)ncc32)ccc1-c1ccc(-n2c3cnccc3c3cc(C4CCCCC4)ncc32)cc1F
InChIInChI=1S/C45H38FN7/c46-39-20-32(53-43-25-49-18-16-36(43)38-22-41(51-27-45(38)53)29-9-5-2-6-10-29)12-14-34(39)33-13-11-31(19-30(33)23-47)52-42-24-48-17-15-35(42)37-21-40(50-26-44(37)52)28-7-3-1-4-8-28/h11-22,24-29H,1-10H2
InChIKeyBLCBBBBIOURTJR-UHFFFAOYSA-N
MW695.85 g/mol
LogP11.23
Rot. Bonds5

About 5-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-[4-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-fluorophenyl]benzonitrile

5-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-[4-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-fluorophenyl]benzonitrile (PubChem CID 67989488) has the molecular formula C45H38FN7 and a molecular weight of 695.85 g/mol. Its IUPAC name is 5-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-[4-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name5-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-[4-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-fluorophenyl]benzonitrile
PubChem CID67989488
Molecular FormulaC45H38FN7
Molecular Weight695.85 g/mol
Exact Mass695.32
IUPAC Name5-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-[4-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-fluorophenyl]benzonitrile
SMILESN#Cc1cc(-n2c3cnccc3c3cc(C4CCCCC4)ncc32)ccc1-c1ccc(-n2c3cnccc3c3cc(C4CCCCC4)ncc32)cc1F
InChIInChI=1S/C45H38FN7/c46-39-20-32(53-43-25-49-18-16-36(43)38-22-41(51-27-45(38)53)29-9-5-2-6-10-29)12-14-34(39)33-13-11-31(19-30(33)23-47)52-42-24-48-17-15-35(42)37-21-40(50-26-44(37)52)28-7-3-1-4-8-28/h11-22,24-29H,1-10H2
InChIKeyBLCBBBBIOURTJR-UHFFFAOYSA-N
XLogP11.23
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.85
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-[4-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-fluorophenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-[4-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-fluorophenyl]benzonitrile?
The IUPAC name of 5-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-[4-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-fluorophenyl]benzonitrile (CID 67989488) is 5-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-[4-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-fluorophenyl]benzonitrile.
What is the SMILES notation for 5-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-[4-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-fluorophenyl]benzonitrile?
The canonical SMILES for 5-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-[4-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-fluorophenyl]benzonitrile is N#Cc1cc(-n2c3cnccc3c3cc(C4CCCCC4)ncc32)ccc1-c1ccc(-n2c3cnccc3c3cc(C4CCCCC4)ncc32)cc1F.
What is the InChIKey of 5-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-[4-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-fluorophenyl]benzonitrile?
The InChIKey is BLCBBBBIOURTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38FN7/c46-39-20-32(53-43-25-49-18-16-36(43)38-22-41(51-27-45(38)53)29-9-5-2-6-10-29)12-14-34(39)33-13-11-31(19-30(33)23-47)52-42-24-48-17-15-35(42)37-21-40(50-26-44(37)52)28-7-3-1-4-8-28/h11-22,24-29H,1-10H2.
What are the key properties of 5-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-[4-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-fluorophenyl]benzonitrile?
5-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-[4-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-fluorophenyl]benzonitrile has a molecular weight of 695.85 g/mol, XLogP of 11.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-[4-(4-cyclohexyl-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-2-fluorophenyl]benzonitrile is sourced from PubChem (CID 67989488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).