CID 164528882

C51H41N3O2 — CID 164528882

IUPAC—
SMILESCc1cccc(C)c1-c1c2oc3ccccc3c2c2c3c4c(c(C#N)cc3n3c5cnc6oc7ccccc7c6c5c1c23)C1(CCCCC1)CC41CCCCC1
InChIInChI=1S/C51H41N3O2/c1-28-14-13-15-29(2)37(28)44-43-40-34(26-53-49-39(40)32-17-6-8-19-36(32)56-49)54-33-24-30(25-52)45-46(51(22-11-4-12-23-51)27-50(45)20-9-3-10-21-50)41(33)42(47(43)54)38-31-16-5-7-18-35(31)55-48(38)44/h5-8,13-19,24,26H,3-4,9-12,20-23,27H2,1-2H3
InChIKeyLYMAMSONQXKPTP-UHFFFAOYSA-N
MW727.91 g/mol
LogP13.99
Rot. Bonds1

About CID 164528882

CID 164528882 (PubChem CID 164528882) has the molecular formula C51H41N3O2 and a molecular weight of 727.91 g/mol.

Molecular Properties

Compound NameCID 164528882
PubChem CID164528882
Molecular FormulaC51H41N3O2
Molecular Weight727.91 g/mol
Exact Mass727.32
IUPAC Name—
SMILESCc1cccc(C)c1-c1c2oc3ccccc3c2c2c3c4c(c(C#N)cc3n3c5cnc6oc7ccccc7c6c5c1c23)C1(CCCCC1)CC41CCCCC1
InChIInChI=1S/C51H41N3O2/c1-28-14-13-15-29(2)37(28)44-43-40-34(26-53-49-39(40)32-17-6-8-19-36(32)56-49)54-33-24-30(25-52)45-46(51(22-11-4-12-23-51)27-50(45)20-9-3-10-21-50)41(33)42(47(43)54)38-31-16-5-7-18-35(31)55-48(38)44/h5-8,13-19,24,26H,3-4,9-12,20-23,27H2,1-2H3
InChIKeyLYMAMSONQXKPTP-UHFFFAOYSA-N
XLogP13.99
TPSA67.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.91
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

11-(2,6-dimethylphenyl)-22-methylspiro[9-oxa-26-azaundecacyclo[24.13.1.116,20.118,22.02,10.03,8.012,40.013,25.015,23.027,39.030,38]dotetraconta-1,3,5,7,10,12(40),13,15(23),24,27(39),28,30(38)-dodecaene-31,1'-cyclohexane]-29-carbonitrile
CID 167115119
21-tert-butyl-5-(2,6-dimethylphenyl)-24,24-bis(2,2-dimethylpropyl)-1,34-dimethyl-7-oxa-29-azaundecacyclo[32.2.2.14,15.02,33.03,30.06,14.08,13.016,28.017,25.018,23.029,39]nonatriaconta-2(33),3(30),4(39),5,8,10,12,14,16(28),17(25),18(23),19,21,26,31-pentadecaene-26-carbonitrile
CID 167115275
CID 169156425
CID 169156425
iridium(3+);tris(6-(1-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine-3-carbonitrile)
CID 171576895
1,11,18,28-tetramethyl-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 171410726
6,6,13,13,23,23,30,30-octamethyl-1-azanonacyclo[18.14.1.02,15.05,14.07,12.016,35.021,34.022,31.024,29]pentatriaconta-2(15),3,5(14),7,9,11,16(35),17,19,21(34),22(31),24,26,28,32-pentadecaene-4,32-dicarbonitrile
CID 164528579
2-(3,19-dioxa-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)benzene-1,3-dicarbonitrile
CID 145009875
24,26-di(dibenzofuran-1-yl)-20-(2,6-dimethylphenyl)-4,11,21-trimethyl-13,16,19-triazanonacyclo[14.10.1.14,7.16,11.02,15.03,12.06,9.017,22.023,27]nonacosa-1(26),2,12,14,17,19,21,23(27),24-nonaene
CID 164527899
36,46-dioxa-38,41,44-triazanonadecacyclo[48.6.6.625,32.17,41.18,18.111,15.02,49.04,47.05,45.06,42.020,40.021,37.022,35.024,33.026,31.051,56.057,62.019,63.064,69]henheptaconta-2(49),3,5,7(63),8(70),11(71),12,14,18,20,22,24(33),26,28,30,34,37,39,42,44,47,51,53,55,57,59,61,64,66,68-triacontaene
CID 171402746
5,7-bis(naphtho[3,2-b][1]benzofuran-11-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 171411027
5,15-di(dibenzofuran-4-yl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene
CID 164528112
4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile
CID 154615269

Frequently Asked Questions

What is the IUPAC name of CID 164528882?
The IUPAC name of CID 164528882 (CID 164528882) is not available.
What is the SMILES notation for CID 164528882?
The canonical SMILES for CID 164528882 is Cc1cccc(C)c1-c1c2oc3ccccc3c2c2c3c4c(c(C#N)cc3n3c5cnc6oc7ccccc7c6c5c1c23)C1(CCCCC1)CC41CCCCC1.
What is the InChIKey of CID 164528882?
The InChIKey is LYMAMSONQXKPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H41N3O2/c1-28-14-13-15-29(2)37(28)44-43-40-34(26-53-49-39(40)32-17-6-8-19-36(32)56-49)54-33-24-30(25-52)45-46(51(22-11-4-12-23-51)27-50(45)20-9-3-10-21-50)41(33)42(47(43)54)38-31-16-5-7-18-35(31)55-48(38)44/h5-8,13-19,24,26H,3-4,9-12,20-23,27H2,1-2H3.
What are the key properties of CID 164528882?
CID 164528882 has a molecular weight of 727.91 g/mol, XLogP of 13.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164528882 is sourced from PubChem (CID 164528882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).