CID 159761219

C117H184B2Cl4N28O17Si4U — CID 159761219

IUPAC—
SMILESC1CCOC1.CC#N.CC(C)(C)OC(=O)N1CCC(=CC#N)CC1.CCCCO.CCOC(C)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.CCOC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COC(C)=O.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21.Cl.Cl.Clc1ncnc2[nH]ccc12.O.[2H][B].[C-]#[N+]CC1(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)CCN(C(=O)OC(C)(C)C)CC1.[U]
InChIInChI=1S/C27H39N7O3Si.C19H29N5O2Si.C15H21N5OSi.C13H23BN2O3.C12H18ClN3OSi.C12H18N2O2.C6H4ClN3.C4H8O.C4H10O.C3H6O2.C2H3N.BH.2ClH.H2O.U/c1-26(2,3)37-25(35)32-12-9-27(10-13-32,18-28-4)34-17-21(16-31-34)23-22-8-11-33(24(22)30-19-29-23)20-36-14-15-38(5,6)7;1-6-26-15(2)24-12-16(11-22-24)18-17-7-8-23(19(17)21-13-20-18)14-25-9-10-27(3,4)5;1-22(2,3)7-6-21-11-20-5-4-13-14(12-8-18-19-9-12)16-10-17-15(13)20;1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14;1-18(2,3)7-6-17-9-16-5-4-10-11(13)14-8-15-12(10)16;1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14;7-5-4-1-2-8-6(4)10-3-9-5;1-2-4-5-3-1;1-2-3-4-5;1-3(4)5-2;1-2-3;;;;;/h8,11,16-17,19H,9-10,12-15,18,20H2,1-3,5-7H3;7-8,11-13,15H,6,9-10,14H2,1-5H3;4-5,8-10H,6-7,11H2,1-3H3,(H,18,19);8-10H,7H2,1-6H3;4-5,8H,6-7,9H2,1-3H3;4H,5-6,8-9H2,1-3H3;1-3H,(H,8,9,10);1-4H2;5H,2-4H2,1H3;1-2H3;1H3;3*1H;1H2;/i;;;;;;;;;;;1D;;;;
InChIKeyRRHFZIGUPPVCRS-TXRNECPBSA-N
MW2769.75 g/mol
LogP23.42
Rot. Bonds34

About CID 159761219

CID 159761219 (PubChem CID 159761219) has the molecular formula C117H184B2Cl4N28O17Si4U and a molecular weight of 2769.75 g/mol.

Molecular Properties

Compound NameCID 159761219
PubChem CID159761219
Molecular FormulaC117H184B2Cl4N28O17Si4U
Molecular Weight2769.75 g/mol
Exact Mass2766.30
IUPAC Name—
SMILESC1CCOC1.CC#N.CC(C)(C)OC(=O)N1CCC(=CC#N)CC1.CCCCO.CCOC(C)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.CCOC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COC(C)=O.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21.Cl.Cl.Clc1ncnc2[nH]ccc12.O.[2H][B].[C-]#[N+]CC1(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)CCN(C(=O)OC(C)(C)C)CC1.[U]
InChIInChI=1S/C27H39N7O3Si.C19H29N5O2Si.C15H21N5OSi.C13H23BN2O3.C12H18ClN3OSi.C12H18N2O2.C6H4ClN3.C4H8O.C4H10O.C3H6O2.C2H3N.BH.2ClH.H2O.U/c1-26(2,3)37-25(35)32-12-9-27(10-13-32,18-28-4)34-17-21(16-31-34)23-22-8-11-33(24(22)30-19-29-23)20-36-14-15-38(5,6)7;1-6-26-15(2)24-12-16(11-22-24)18-17-7-8-23(19(17)21-13-20-18)14-25-9-10-27(3,4)5;1-22(2,3)7-6-21-11-20-5-4-13-14(12-8-18-19-9-12)16-10-17-15(13)20;1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14;1-18(2,3)7-6-17-9-16-5-4-10-11(13)14-8-15-12(10)16;1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14;7-5-4-1-2-8-6(4)10-3-9-5;1-2-4-5-3-1;1-2-3-4-5;1-3(4)5-2;1-2-3;;;;;/h8,11,16-17,19H,9-10,12-15,18,20H2,1-3,5-7H3;7-8,11-13,15H,6,9-10,14H2,1-5H3;4-5,8-10H,6-7,11H2,1-3H3,(H,18,19);8-10H,7H2,1-6H3;4-5,8H,6-7,9H2,1-3H3;4H,5-6,8-9H2,1-3H3;1-3H,(H,8,9,10);1-4H2;5H,2-4H2,1H3;1-2H3;1H3;3*1H;1H2;/i;;;;;;;;;;;1D;;;;
InChIKeyRRHFZIGUPPVCRS-TXRNECPBSA-N
XLogP23.42
TPSA518.67 Ų
H-Bond Donors3
H-Bond Acceptors39
Rotatable Bonds34
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002769.75
LogP ≤ 523.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159761219?
The IUPAC name of CID 159761219 (CID 159761219) is not available.
What is the SMILES notation for CID 159761219?
The canonical SMILES for CID 159761219 is C1CCOC1.CC#N.CC(C)(C)OC(=O)N1CCC(=CC#N)CC1.CCCCO.CCOC(C)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.CCOC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COC(C)=O.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21.Cl.Cl.Clc1ncnc2[nH]ccc12.O.[2H][B].[C-]#[N+]CC1(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)CCN(C(=O)OC(C)(C)C)CC1.[U].
What is the InChIKey of CID 159761219?
The InChIKey is RRHFZIGUPPVCRS-TXRNECPBSA-N. The full InChI is InChI=1S/C27H39N7O3Si.C19H29N5O2Si.C15H21N5OSi.C13H23BN2O3.C12H18ClN3OSi.C12H18N2O2.C6H4ClN3.C4H8O.C4H10O.C3H6O2.C2H3N.BH.2ClH.H2O.U/c1-26(2,3)37-25(35)32-12-9-27(10-13-32,18-28-4)34-17-21(16-31-34)23-22-8-11-33(24(22)30-19-29-23)20-36-14-15-38(5,6)7;1-6-26-15(2)24-12-16(11-22-24)18-17-7-8-23(19(17)21-13-20-18)14-25-9-10-27(3,4)5;1-22(2,3)7-6-21-11-20-5-4-13-14(12-8-18-19-9-12)16-10-17-15(13)20;1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14;1-18(2,3)7-6-17-9-16-5-4-10-11(13)14-8-15-12(10)16;1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14;7-5-4-1-2-8-6(4)10-3-9-5;1-2-4-5-3-1;1-2-3-4-5;1-3(4)5-2;1-2-3;;;;;/h8,11,16-17,19H,9-10,12-15,18,20H2,1-3,5-7H3;7-8,11-13,15H,6,9-10,14H2,1-5H3;4-5,8-10H,6-7,11H2,1-3H3,(H,18,19);8-10H,7H2,1-6H3;4-5,8H,6-7,9H2,1-3H3;4H,5-6,8-9H2,1-3H3;1-3H,(H,8,9,10);1-4H2;5H,2-4H2,1H3;1-2H3;1H3;3*1H;1H2;/i;;;;;;;;;;;1D;;;;.
What are the key properties of CID 159761219?
CID 159761219 has a molecular weight of 2769.75 g/mol, XLogP of 23.42, 34 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159761219 is sourced from PubChem (CID 159761219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).