CID 159878976

C142H218B2Cl3N29O17S2Si6U — CID 159878976

IUPAC—
SMILESCC#N.CC(C)(C)OC(=O)N1CCC(=CC#N)CC1.CC(C)[Si](C(C)C)(C(C)C)n1ccc(B2OC(C)(C)C(C)(C)O2)c1.CCS(=O)(=O)Cl.COC(C)=O.C[Si](C)(C)CCOCn1ccc2c(-c3cc[nH]c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21.Cl.[2H][B].[C-]#[N+]CC1(n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]CC1(n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)CCN(S(=O)(=O)CC)CC1.[C-]#[N+]CC1(n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)CCNCC1.[U]
InChIInChI=1S/C28H40N6O3Si.C25H36N6O3SSi.C23H32N6OSi.C19H36BNO2Si.C16H22N4OSi.C12H18ClN3OSi.C12H18N2O2.C3H6O2.C2H5ClO2S.C2H3N.BH.ClH.U/c1-27(2,3)37-26(35)32-14-10-28(11-15-32,19-29-4)34-13-8-22(18-34)24-23-9-12-33(25(23)31-20-30-24)21-36-16-17-38(5,6)7;1-6-35(32,33)31-13-9-25(10-14-31,18-26-2)30-12-7-21(17-30)23-22-8-11-29(24(22)28-19-27-23)20-34-15-16-36(3,4)5;1-24-16-23(7-9-25-10-8-23)29-12-5-19(15-29)21-20-6-11-28(22(20)27-17-26-21)18-30-13-14-31(2,3)4;1-14(2)24(15(3)4,16(5)6)21-12-11-17(13-21)20-22-18(7,8)19(9,10)23-20;1-22(2,3)9-8-21-12-20-7-5-14-15(13-4-6-17-10-13)18-11-19-16(14)20;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;1-3(4)5-2;1-2-6(3,4)5;1-2-3;;;/h8-9,12-13,18,20H,10-11,14-17,19,21H2,1-3,5-7H3;7-8,11-12,17,19H,6,9-10,13-16,18,20H2,1,3-5H3;5-6,11-12,15,17,25H,7-10,13-14,16,18H2,2-4H3;11-16H,1-10H3;4-7,10-11,17H,8-9,12H2,1-3H3;4-5,8H,6-7,9H2,1-3H3;4H,5-6,8-9H2,1-3H3;1-2H3;2H2,1H3;1H3;2*1H;/i;;;;;;;;;;1D;;
InChIKeyNNSMEBFXPWFAEF-BUOJPMGNSA-N
MW3203.16 g/mol
LogP29.81
Rot. Bonds43

About CID 159878976

CID 159878976 (PubChem CID 159878976) has the molecular formula C142H218B2Cl3N29O17S2Si6U and a molecular weight of 3203.16 g/mol.

Molecular Properties

Compound NameCID 159878976
PubChem CID159878976
Molecular FormulaC142H218B2Cl3N29O17S2Si6U
Molecular Weight3203.16 g/mol
Exact Mass3199.50
IUPAC Name—
SMILESCC#N.CC(C)(C)OC(=O)N1CCC(=CC#N)CC1.CC(C)[Si](C(C)C)(C(C)C)n1ccc(B2OC(C)(C)C(C)(C)O2)c1.CCS(=O)(=O)Cl.COC(C)=O.C[Si](C)(C)CCOCn1ccc2c(-c3cc[nH]c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21.Cl.[2H][B].[C-]#[N+]CC1(n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]CC1(n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)CCN(S(=O)(=O)CC)CC1.[C-]#[N+]CC1(n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)CCNCC1.[U]
InChIInChI=1S/C28H40N6O3Si.C25H36N6O3SSi.C23H32N6OSi.C19H36BNO2Si.C16H22N4OSi.C12H18ClN3OSi.C12H18N2O2.C3H6O2.C2H5ClO2S.C2H3N.BH.ClH.U/c1-27(2,3)37-26(35)32-14-10-28(11-15-32,19-29-4)34-13-8-22(18-34)24-23-9-12-33(25(23)31-20-30-24)21-36-16-17-38(5,6)7;1-6-35(32,33)31-13-9-25(10-14-31,18-26-2)30-12-7-21(17-30)23-22-8-11-29(24(22)28-19-27-23)20-34-15-16-36(3,4)5;1-24-16-23(7-9-25-10-8-23)29-12-5-19(15-29)21-20-6-11-28(22(20)27-17-26-21)18-30-13-14-31(2,3)4;1-14(2)24(15(3)4,16(5)6)21-12-11-17(13-21)20-22-18(7,8)19(9,10)23-20;1-22(2,3)9-8-21-12-20-7-5-14-15(13-4-6-17-10-13)18-11-19-16(14)20;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;1-3(4)5-2;1-2-6(3,4)5;1-2-3;;;/h8-9,12-13,18,20H,10-11,14-17,19,21H2,1-3,5-7H3;7-8,11-12,17,19H,6,9-10,13-16,18,20H2,1,3-5H3;5-6,11-12,15,17,25H,7-10,13-14,16,18H2,2-4H3;11-16H,1-10H3;4-7,10-11,17H,8-9,12H2,1-3H3;4-5,8H,6-7,9H2,1-3H3;4H,5-6,8-9H2,1-3H3;1-2H3;2H2,1H3;1H3;2*1H;/i;;;;;;;;;;1D;;
InChIKeyNNSMEBFXPWFAEF-BUOJPMGNSA-N
XLogP29.81
TPSA483.26 Ų
H-Bond Donors2
H-Bond Acceptors39
Rotatable Bonds43
Heavy Atoms202
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003203.16
LogP ≤ 529.81
H-Bond Donors ≤ 52
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 159878976?
The IUPAC name of CID 159878976 (CID 159878976) is not available.
What is the SMILES notation for CID 159878976?
The canonical SMILES for CID 159878976 is CC#N.CC(C)(C)OC(=O)N1CCC(=CC#N)CC1.CC(C)[Si](C(C)C)(C(C)C)n1ccc(B2OC(C)(C)C(C)(C)O2)c1.CCS(=O)(=O)Cl.COC(C)=O.C[Si](C)(C)CCOCn1ccc2c(-c3cc[nH]c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21.Cl.[2H][B].[C-]#[N+]CC1(n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)CCN(C(=O)OC(C)(C)C)CC1.[C-]#[N+]CC1(n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)CCN(S(=O)(=O)CC)CC1.[C-]#[N+]CC1(n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)CCNCC1.[U].
What is the InChIKey of CID 159878976?
The InChIKey is NNSMEBFXPWFAEF-BUOJPMGNSA-N. The full InChI is InChI=1S/C28H40N6O3Si.C25H36N6O3SSi.C23H32N6OSi.C19H36BNO2Si.C16H22N4OSi.C12H18ClN3OSi.C12H18N2O2.C3H6O2.C2H5ClO2S.C2H3N.BH.ClH.U/c1-27(2,3)37-26(35)32-14-10-28(11-15-32,19-29-4)34-13-8-22(18-34)24-23-9-12-33(25(23)31-20-30-24)21-36-16-17-38(5,6)7;1-6-35(32,33)31-13-9-25(10-14-31,18-26-2)30-12-7-21(17-30)23-22-8-11-29(24(22)28-19-27-23)20-34-15-16-36(3,4)5;1-24-16-23(7-9-25-10-8-23)29-12-5-19(15-29)21-20-6-11-28(22(20)27-17-26-21)18-30-13-14-31(2,3)4;1-14(2)24(15(3)4,16(5)6)21-12-11-17(13-21)20-22-18(7,8)19(9,10)23-20;1-22(2,3)9-8-21-12-20-7-5-14-15(13-4-6-17-10-13)18-11-19-16(14)20;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;1-3(4)5-2;1-2-6(3,4)5;1-2-3;;;/h8-9,12-13,18,20H,10-11,14-17,19,21H2,1-3,5-7H3;7-8,11-12,17,19H,6,9-10,13-16,18,20H2,1,3-5H3;5-6,11-12,15,17,25H,7-10,13-14,16,18H2,2-4H3;11-16H,1-10H3;4-7,10-11,17H,8-9,12H2,1-3H3;4-5,8H,6-7,9H2,1-3H3;4H,5-6,8-9H2,1-3H3;1-2H3;2H2,1H3;1H3;2*1H;/i;;;;;;;;;;1D;;.
What are the key properties of CID 159878976?
CID 159878976 has a molecular weight of 3203.16 g/mol, XLogP of 29.81, 43 rotatable bonds, 2 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159878976 is sourced from PubChem (CID 159878976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).