CID 159614501

C114H108BClF3N24O8Si2 — CID 159614501

IUPAC—
SMILESC.C.C.C#C[Si](C)(C)C.C#Cc1cccc2cc([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#CC(F)(F)F)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#C[Si](C)(C)C)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.[B]
InChIInChI=1S/C29H28N6O2Si.C27H19F3N6O2.C26H20N6O2.C24H19ClN6O2.C5H10Si.3CH4.B/c1-19(32-28(36)25-26(30)33-34-16-9-15-31-27(25)34)23-18-21-11-8-10-20(14-17-38(2,3)4)24(21)29(37)35(23)22-12-6-5-7-13-22;1-16(33-25(37)22-23(31)34-35-14-6-13-32-24(22)35)20-15-18-8-5-7-17(11-12-27(28,29)30)21(18)26(38)36(20)19-9-3-2-4-10-19;1-3-17-9-7-10-18-15-20(32(26(34)21(17)18)19-11-5-4-6-12-19)16(2)29-25(33)22-23(27)30-31-14-8-13-28-24(22)31;1-14(28-23(32)20-21(26)29-30-12-6-11-27-22(20)30)18-13-15-7-5-10-17(25)19(15)24(33)31(18)16-8-3-2-4-9-16;1-5-6(2,3)4;;;;/h5-13,15-16,18-19H,1-4H3,(H2,30,33)(H,32,36);2-10,13-16H,1H3,(H2,31,34)(H,33,37);1,4-16H,2H3,(H2,27,30)(H,29,33);2-14H,1H3,(H2,26,29)(H,28,32);1H,2-4H3;3*1H4;/t19-;2*16-;14-;;;;;/m0000...../s1
InChIKeyGVJSAPGOHCQFKU-ZKTBUAOTSA-N
MW2101.71 g/mol
LogP18.23
Rot. Bonds16

About CID 159614501

CID 159614501 (PubChem CID 159614501) has the molecular formula C114H108BClF3N24O8Si2 and a molecular weight of 2101.71 g/mol.

Molecular Properties

Compound NameCID 159614501
PubChem CID159614501
Molecular FormulaC114H108BClF3N24O8Si2
Molecular Weight2101.71 g/mol
Exact Mass2099.81
IUPAC Name—
SMILESC.C.C.C#C[Si](C)(C)C.C#Cc1cccc2cc([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#CC(F)(F)F)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#C[Si](C)(C)C)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.[B]
InChIInChI=1S/C29H28N6O2Si.C27H19F3N6O2.C26H20N6O2.C24H19ClN6O2.C5H10Si.3CH4.B/c1-19(32-28(36)25-26(30)33-34-16-9-15-31-27(25)34)23-18-21-11-8-10-20(14-17-38(2,3)4)24(21)29(37)35(23)22-12-6-5-7-13-22;1-16(33-25(37)22-23(31)34-35-14-6-13-32-24(22)35)20-15-18-8-5-7-17(11-12-27(28,29)30)21(18)26(38)36(20)19-9-3-2-4-10-19;1-3-17-9-7-10-18-15-20(32(26(34)21(17)18)19-11-5-4-6-12-19)16(2)29-25(33)22-23(27)30-31-14-8-13-28-24(22)31;1-14(28-23(32)20-21(26)29-30-12-6-11-27-22(20)30)18-13-15-7-5-10-17(25)19(15)24(33)31(18)16-8-3-2-4-9-16;1-5-6(2,3)4;;;;/h5-13,15-16,18-19H,1-4H3,(H2,30,33)(H,32,36);2-10,13-16H,1H3,(H2,31,34)(H,33,37);1,4-16H,2H3,(H2,27,30)(H,29,33);2-14H,1H3,(H2,26,29)(H,28,32);1H,2-4H3;3*1H4;/t19-;2*16-;14-;;;;;/m0000...../s1
InChIKeyGVJSAPGOHCQFKU-ZKTBUAOTSA-N
XLogP18.23
TPSA429.24 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002101.71
LogP ≤ 518.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159614501?
The IUPAC name of CID 159614501 (CID 159614501) is not available.
What is the SMILES notation for CID 159614501?
The canonical SMILES for CID 159614501 is C.C.C.C#C[Si](C)(C)C.C#Cc1cccc2cc([C@H](C)NC(=O)c3c(N)nn4cccnc34)n(-c3ccccc3)c(=O)c12.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#CC(F)(F)F)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#C[Si](C)(C)C)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.[B].
What is the InChIKey of CID 159614501?
The InChIKey is GVJSAPGOHCQFKU-ZKTBUAOTSA-N. The full InChI is InChI=1S/C29H28N6O2Si.C27H19F3N6O2.C26H20N6O2.C24H19ClN6O2.C5H10Si.3CH4.B/c1-19(32-28(36)25-26(30)33-34-16-9-15-31-27(25)34)23-18-21-11-8-10-20(14-17-38(2,3)4)24(21)29(37)35(23)22-12-6-5-7-13-22;1-16(33-25(37)22-23(31)34-35-14-6-13-32-24(22)35)20-15-18-8-5-7-17(11-12-27(28,29)30)21(18)26(38)36(20)19-9-3-2-4-10-19;1-3-17-9-7-10-18-15-20(32(26(34)21(17)18)19-11-5-4-6-12-19)16(2)29-25(33)22-23(27)30-31-14-8-13-28-24(22)31;1-14(28-23(32)20-21(26)29-30-12-6-11-27-22(20)30)18-13-15-7-5-10-17(25)19(15)24(33)31(18)16-8-3-2-4-9-16;1-5-6(2,3)4;;;;/h5-13,15-16,18-19H,1-4H3,(H2,30,33)(H,32,36);2-10,13-16H,1H3,(H2,31,34)(H,33,37);1,4-16H,2H3,(H2,27,30)(H,29,33);2-14H,1H3,(H2,26,29)(H,28,32);1H,2-4H3;3*1H4;/t19-;2*16-;14-;;;;;/m0000...../s1.
What are the key properties of CID 159614501?
CID 159614501 has a molecular weight of 2101.71 g/mol, XLogP of 18.23, 16 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159614501 is sourced from PubChem (CID 159614501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).