2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile

C58H81N11O — CID 153488845

About 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile

2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile (PubChem CID 153488845) has the molecular formula C58H81N11O and a molecular weight of 948.36 g/mol. Its IUPAC name is 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile.

Molecular Properties

• Compound Name: 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile
• PubChem CID: 153488845
• Molecular Formula: C58H81N11O
• Molecular Weight: 948.36 g/mol
• Exact Mass: 947.66
• IUPAC Name: 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile
• SMILES: N#CC1CC(C#N)C(C2CCC3NC(C4CC(N5C6CCCCC6C6CCCCC65)C5C6CCCCC6OC5C4C4CCC5NC(C6C(C#N)CC(C#N)CC6C#N)CCC5N4)CCC3N2)C(C#N)C1
• InChI: InChI=1S/C58H81N11O/c59-26-32-21-34(28-61)54(35(22-32)29-62)47-18-15-43-44(66-47)14-13-42(65-43)41-25-52(69-50-10-4-1-7-38(50)39-8-2-5-11-51(39)69)57-40-9-3-6-12-53(40)70-58(57)56(41)49-20-17-45-46(68-49)16-19-48(67-45)55-36(30-63)23-33(27-60)24-37(55)31-64/h32-58,65-68H,1-25H2
• InChIKey: DLSFQEXKMHMQSP-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 203.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.36
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile?

The IUPAC name of 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile (CID 153488845) is 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile.

What is the SMILES notation for 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile?

The canonical SMILES for 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile is N#CC1CC(C#N)C(C2CCC3NC(C4CC(N5C6CCCCC6C6CCCCC65)C5C6CCCCC6OC5C4C4CCC5NC(C6C(C#N)CC(C#N)CC6C#N)CCC5N4)CCC3N2)C(C#N)C1.

What is the InChIKey of 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile?

The InChIKey is DLSFQEXKMHMQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H81N11O/c59-26-32-21-34(28-61)54(35(22-32)29-62)47-18-15-43-44(66-47)14-13-42(65-43)41-25-52(69-50-10-4-1-7-38(50)39-8-2-5-11-51(39)69)57-40-9-3-6-12-53(40)70-58(57)56(41)49-20-17-45-46(68-49)16-19-48(67-45)55-36(30-63)23-33(27-60)24-37(55)31-64/h32-58,65-68H,1-25H2.

What are the key properties of 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile?

2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile has a molecular weight of 948.36 g/mol, XLogP of 8.14, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile is sourced from PubChem (CID 153488845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).