tris(3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene);methane

C108H108N6 — CID 163862004

IUPACtris(3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene);methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.Cc1c2c3cccc4c5ccccc5n(c2c(C)c2c1c1cccc5c6ccccc6n2c51)c43.Cc1c2c3cccc4c5ccccc5n(c2c(C)c2c1c1cccc5c6ccccc6n2c51)c43.Cc1c2c3cccc4c5ccccc5n(c2c(C)c2c1c1cccc5c6ccccc6n2c51)c43
InChIInChI=1S/3C32H20N2.12CH4/c3*1-17-27-23-13-7-11-21-19-9-3-5-15-25(19)33(31(21)23)29(27)18(2)30-28(17)24-14-8-12-22-20-10-4-6-16-26(20)34(30)32(22)24;;;;;;;;;;;;/h3*3-16H,1-2H3;12*1H4
InChIKeyPDJGIHLIFRDXGO-UHFFFAOYSA-N
MW1490.09 g/mol
LogP33.44
Rot. Bonds

About tris(3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene);methane

tris(3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene);methane (PubChem CID 163862004) has the molecular formula C108H108N6 and a molecular weight of 1490.09 g/mol. Its IUPAC name is tris(3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene);methane.

Molecular Properties

Compound Nametris(3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene);methane
PubChem CID163862004
Molecular FormulaC108H108N6
Molecular Weight1490.09 g/mol
Exact Mass1488.86
IUPAC Nametris(3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene);methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.Cc1c2c3cccc4c5ccccc5n(c2c(C)c2c1c1cccc5c6ccccc6n2c51)c43.Cc1c2c3cccc4c5ccccc5n(c2c(C)c2c1c1cccc5c6ccccc6n2c51)c43.Cc1c2c3cccc4c5ccccc5n(c2c(C)c2c1c1cccc5c6ccccc6n2c51)c43
InChIInChI=1S/3C32H20N2.12CH4/c3*1-17-27-23-13-7-11-21-19-9-3-5-15-25(19)33(31(21)23)29(27)18(2)30-28(17)24-14-8-12-22-20-10-4-6-16-26(20)34(30)32(22)24;;;;;;;;;;;;/h3*3-16H,1-2H3;12*1H4
InChIKeyPDJGIHLIFRDXGO-UHFFFAOYSA-N
XLogP33.44
TPSA26.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001490.09
LogP ≤ 533.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tris(3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene);methane with MolForge

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Related Compounds

3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene;methane
CID 163626425
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
25-methyl-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21,23,25,27,29-pentadecaene
CID 168811096
7,24-diazadecacyclo[22.10.1.17,14.02,23.03,20.06,19.08,13.025,30.031,35.018,36]hexatriaconta-1(34),2(23),3(20),4,6(19),8,10,12,14(36),15,17,21,25,27,29,31(35),32-heptadecaene
CID 138506886
4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene
CID 171595081
19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene
CID 138507041
5-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 59221908
1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane
CID 167576917
3,5-dibromo-4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene
CID 163298409
17,24-diazadecacyclo[22.10.1.16,10.02,23.03,20.05,18.011,16.025,30.031,35.017,36]hexatriaconta-1(34),2(23),3,5(18),6,8,10(36),11,13,15,19,21,25,27,29,31(35),32-heptadecaene
CID 176726685
5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 166737595
4-phenyl-4,19-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.020,25.026,30]triaconta-1(29),2(18),3(11),5,7,9,12,14,16,20,22,24,26(30),27-tetradecaene
CID 163748351

Frequently Asked Questions

What is the IUPAC name of tris(3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene);methane?
The IUPAC name of tris(3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene);methane (CID 163862004) is tris(3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene);methane.
What is the SMILES notation for tris(3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene);methane?
The canonical SMILES for tris(3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene);methane is C.C.C.C.C.C.C.C.C.C.C.C.Cc1c2c3cccc4c5ccccc5n(c2c(C)c2c1c1cccc5c6ccccc6n2c51)c43.Cc1c2c3cccc4c5ccccc5n(c2c(C)c2c1c1cccc5c6ccccc6n2c51)c43.Cc1c2c3cccc4c5ccccc5n(c2c(C)c2c1c1cccc5c6ccccc6n2c51)c43.
What is the InChIKey of tris(3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene);methane?
The InChIKey is PDJGIHLIFRDXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C32H20N2.12CH4/c3*1-17-27-23-13-7-11-21-19-9-3-5-15-25(19)33(31(21)23)29(27)18(2)30-28(17)24-14-8-12-22-20-10-4-6-16-26(20)34(30)32(22)24;;;;;;;;;;;;/h3*3-16H,1-2H3;12*1H4.
What are the key properties of tris(3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene);methane?
tris(3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene);methane has a molecular weight of 1490.09 g/mol, XLogP of 33.44, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene);methane is sourced from PubChem (CID 163862004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).