6-tri(propan-2-yl)silyl-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2(14),3(11),4(9),5,7,12,16,18,20,22,24,26-dodecaene-13-carbonitrile

C36H36N2Si — CID 176770705

IUPAC6-tri(propan-2-yl)silyl-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2(14),3(11),4(9),5,7,12,16,18,20,22,24,26-dodecaene-13-carbonitrile
SMILESCC(C)[Si](c1ccc2[nH]c3cc(C#N)c4c(c3c2c1)C1c2ccccc2C4c2ccccc21)(C(C)C)C(C)C
InChIInChI=1S/C36H36N2Si/c1-20(2)39(21(3)4,22(5)6)24-15-16-30-29(18-24)35-31(38-30)17-23(19-37)32-33-25-11-7-9-13-27(25)34(36(32)35)28-14-10-8-12-26(28)33/h7-18,20-22,33-34,38H,1-6H3
InChIKeyNATBBFKHDOSERR-UHFFFAOYSA-N
MW524.78 g/mol
LogP9.07
Rot. Bonds4

About 6-tri(propan-2-yl)silyl-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2(14),3(11),4(9),5,7,12,16,18,20,22,24,26-dodecaene-13-carbonitrile

6-tri(propan-2-yl)silyl-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2(14),3(11),4(9),5,7,12,16,18,20,22,24,26-dodecaene-13-carbonitrile (PubChem CID 176770705) has the molecular formula C36H36N2Si and a molecular weight of 524.78 g/mol. Its IUPAC name is 6-tri(propan-2-yl)silyl-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2(14),3(11),4(9),5,7,12,16,18,20,22,24,26-dodecaene-13-carbonitrile.

Molecular Properties

Compound Name6-tri(propan-2-yl)silyl-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2(14),3(11),4(9),5,7,12,16,18,20,22,24,26-dodecaene-13-carbonitrile
PubChem CID176770705
Molecular FormulaC36H36N2Si
Molecular Weight524.78 g/mol
Exact Mass524.26
IUPAC Name6-tri(propan-2-yl)silyl-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2(14),3(11),4(9),5,7,12,16,18,20,22,24,26-dodecaene-13-carbonitrile
SMILESCC(C)[Si](c1ccc2[nH]c3cc(C#N)c4c(c3c2c1)C1c2ccccc2C4c2ccccc21)(C(C)C)C(C)C
InChIInChI=1S/C36H36N2Si/c1-20(2)39(21(3)4,22(5)6)24-15-16-30-29(18-24)35-31(38-30)17-23(19-37)32-33-25-11-7-9-13-27(25)34(36(32)35)28-14-10-8-12-26(28)33/h7-18,20-22,33-34,38H,1-6H3
InChIKeyNATBBFKHDOSERR-UHFFFAOYSA-N
XLogP9.07
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-tri(propan-2-yl)silyl-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2(14),3(11),4(9),5,7,12,16,18,20,22,24,26-dodecaene-13-carbonitrile with MolForge

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Related Compounds

13,13-diphenyl-17-azanonacyclo[20.6.6.02,21.03,18.04,16.06,14.07,12.023,28.029,34]tetratriaconta-2(21),3(18),4,6(14),7,9,11,15,19,23,25,27,29,31,33-pentadecaene-20-carbonitrile
CID 169156585
11,11,13,13-tetramethyl-6-tri(propan-2-yl)silyl-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile
CID 171410918
13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene
CID 176762852
5-amino-6-chloropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene-3-carbonitrile
CID 164528675
6-(20,26-diisocyano-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaen-6-yl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile
CID 171411060
2-amino-3-phenyl-1H-indole-5,6-dicarbonitrile
CID 91739124
3,4-dimethyl-9H-carbazole-1-carbonitrile
CID 101496372
5,7-bis(2,3,4,5,6-pentadeuteriophenyl)-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile
CID 171410773
38-isocyano-6,29-diphenyl-12,35-diazaheptadecacyclo[38.6.6.617,24.14,35.112,27.02,39.03,36.09,34.011,32.013,26.016,25.018,23.041,46.047,52.08,53.031,54.055,60]hexaconta-2(39),3(36),4,6,8(53),9,11(32),13(26),14,16(25),18,20,22,27,29,31(54),33,37,41,43,45,47,49,51,55,57,59-heptacosaene-15-carbonitrile
CID 176770685
6-thia-30-azapentadecacyclo[33.6.6.618,25.14,30.02,34.03,31.05,13.07,12.016,29.017,26.019,24.036,41.042,47.015,48.049,54]tetrapentaconta-2(34),3(31),4,7,9,11,13,15(48),16(29),17(26),19,21,23,27,32,36,38,40,42,44,46,49,51,53-tetracosaene-27,33-dicarbonitrile
CID 171410799
12-(2,2-dimethylpropyl)-13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene
CID 176762945
31-azapentadecacyclo[34.6.6.619,26.14,31.15,15.18,12.02,35.03,32.017,30.018,27.020,25.037,42.043,48.016,49.050,55]heptapentaconta-2(35),3(32),4(49),5(56),8(57),9,11,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile
CID 164529071

Frequently Asked Questions

What is the IUPAC name of 6-tri(propan-2-yl)silyl-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2(14),3(11),4(9),5,7,12,16,18,20,22,24,26-dodecaene-13-carbonitrile?
The IUPAC name of 6-tri(propan-2-yl)silyl-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2(14),3(11),4(9),5,7,12,16,18,20,22,24,26-dodecaene-13-carbonitrile (CID 176770705) is 6-tri(propan-2-yl)silyl-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2(14),3(11),4(9),5,7,12,16,18,20,22,24,26-dodecaene-13-carbonitrile.
What is the SMILES notation for 6-tri(propan-2-yl)silyl-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2(14),3(11),4(9),5,7,12,16,18,20,22,24,26-dodecaene-13-carbonitrile?
The canonical SMILES for 6-tri(propan-2-yl)silyl-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2(14),3(11),4(9),5,7,12,16,18,20,22,24,26-dodecaene-13-carbonitrile is CC(C)[Si](c1ccc2[nH]c3cc(C#N)c4c(c3c2c1)C1c2ccccc2C4c2ccccc21)(C(C)C)C(C)C.
What is the InChIKey of 6-tri(propan-2-yl)silyl-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2(14),3(11),4(9),5,7,12,16,18,20,22,24,26-dodecaene-13-carbonitrile?
The InChIKey is NATBBFKHDOSERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2Si/c1-20(2)39(21(3)4,22(5)6)24-15-16-30-29(18-24)35-31(38-30)17-23(19-37)32-33-25-11-7-9-13-27(25)34(36(32)35)28-14-10-8-12-26(28)33/h7-18,20-22,33-34,38H,1-6H3.
What are the key properties of 6-tri(propan-2-yl)silyl-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2(14),3(11),4(9),5,7,12,16,18,20,22,24,26-dodecaene-13-carbonitrile?
6-tri(propan-2-yl)silyl-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2(14),3(11),4(9),5,7,12,16,18,20,22,24,26-dodecaene-13-carbonitrile has a molecular weight of 524.78 g/mol, XLogP of 9.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tri(propan-2-yl)silyl-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2(14),3(11),4(9),5,7,12,16,18,20,22,24,26-dodecaene-13-carbonitrile is sourced from PubChem (CID 176770705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).