CID 157480829

C128H206BBrCl3N27NaO15SSi6 — CID 157480829

IUPAC—
SMILESC.CCCCOc1nc(N)c2c(ccn2COCC[Si](C)(C)C)n1.CCCCOc1nc(N)c2c(n1)c(Br)cn2COCC[Si](C)(C)C.CCCCOc1nc(N)c2c(n1)c(C(O)c1cccc(C=O)c1)cn2COCC[Si](C)(C)C.CCCCOc1nc(N)c2c(n1)c(C(O)c1cccc(CN3CCN(C)CC3)c1)cn2COCC[Si](C)(C)C.CCCC[O-].CC[SiH](CC)CC.CN1CCNCC1.C[Si](C)(C)CCOCn1ccc2nc(Cl)nc(N)c21.Clc1nc(Cl)c2c(n1)C=CC2.O=Cc1cccc(C=O)c1.[B]=NS.[Na+]
InChIInChI=1S/C29H46N6O3Si.C24H34N4O4Si.C16H27BrN4O2Si.C16H28N4O2Si.C12H19ClN4OSi.C8H6O2.C7H4Cl2N2.C6H16Si.C5H12N2.C4H9O.CH4.BHNS.Na/c1-6-7-15-38-29-31-25-24(20-35(26(25)28(30)32-29)21-37-16-17-39(3,4)5)27(36)23-10-8-9-22(18-23)19-34-13-11-33(2)12-14-34;1-5-6-10-32-24-26-20-19(22(30)18-9-7-8-17(13-18)15-29)14-28(21(20)23(25)27-24)16-31-11-12-33(2,3)4;1-5-6-7-23-16-19-13-12(17)10-21(14(13)15(18)20-16)11-22-8-9-24(2,3)4;1-5-6-9-22-16-18-13-7-8-20(14(13)15(17)19-16)12-21-10-11-23(2,3)4;1-19(2,3)7-6-18-8-17-5-4-9-10(17)11(14)16-12(13)15-9;9-5-7-2-1-3-8(4-7)6-10;8-6-4-2-1-3-5(4)10-7(9)11-6;1-4-7(5-2)6-3;1-7-4-2-6-3-5-7;1-2-3-4-5;;1-2-3;/h8-10,18,20,27,36H,6-7,11-17,19,21H2,1-5H3,(H2,30,31,32);7-9,13-15,22,30H,5-6,10-12,16H2,1-4H3,(H2,25,26,27);10H,5-9,11H2,1-4H3,(H2,18,19,20);7-8H,5-6,9-12H2,1-4H3,(H2,17,18,19);4-5H,6-8H2,1-3H3,(H2,14,15,16);1-6H;1,3H,2H2;7H,4-6H2,1-3H3;6H,2-5H2,1H3;2-4H2,1H3;1H4;3H;/q;;;;;;;;;-1;;;+1
InChIKeyVRQRQFOGICWPIH-UHFFFAOYSA-N
MW2783.88 g/mol
LogP22.91
Rot. Bonds55

About CID 157480829

CID 157480829 (PubChem CID 157480829) has the molecular formula C128H206BBrCl3N27NaO15SSi6 and a molecular weight of 2783.88 g/mol.

Molecular Properties

Compound NameCID 157480829
PubChem CID157480829
Molecular FormulaC128H206BBrCl3N27NaO15SSi6
Molecular Weight2783.88 g/mol
Exact Mass2779.28
IUPAC Name—
SMILESC.CCCCOc1nc(N)c2c(ccn2COCC[Si](C)(C)C)n1.CCCCOc1nc(N)c2c(n1)c(Br)cn2COCC[Si](C)(C)C.CCCCOc1nc(N)c2c(n1)c(C(O)c1cccc(C=O)c1)cn2COCC[Si](C)(C)C.CCCCOc1nc(N)c2c(n1)c(C(O)c1cccc(CN3CCN(C)CC3)c1)cn2COCC[Si](C)(C)C.CCCC[O-].CC[SiH](CC)CC.CN1CCNCC1.C[Si](C)(C)CCOCn1ccc2nc(Cl)nc(N)c21.Clc1nc(Cl)c2c(n1)C=CC2.O=Cc1cccc(C=O)c1.[B]=NS.[Na+]
InChIInChI=1S/C29H46N6O3Si.C24H34N4O4Si.C16H27BrN4O2Si.C16H28N4O2Si.C12H19ClN4OSi.C8H6O2.C7H4Cl2N2.C6H16Si.C5H12N2.C4H9O.CH4.BHNS.Na/c1-6-7-15-38-29-31-25-24(20-35(26(25)28(30)32-29)21-37-16-17-39(3,4)5)27(36)23-10-8-9-22(18-23)19-34-13-11-33(2)12-14-34;1-5-6-10-32-24-26-20-19(22(30)18-9-7-8-17(13-18)15-29)14-28(21(20)23(25)27-24)16-31-11-12-33(2,3)4;1-5-6-7-23-16-19-13-12(17)10-21(14(13)15(18)20-16)11-22-8-9-24(2,3)4;1-5-6-9-22-16-18-13-7-8-20(14(13)15(17)19-16)12-21-10-11-23(2,3)4;1-19(2,3)7-6-18-8-17-5-4-9-10(17)11(14)16-12(13)15-9;9-5-7-2-1-3-8(4-7)6-10;8-6-4-2-1-3-5(4)10-7(9)11-6;1-4-7(5-2)6-3;1-7-4-2-6-3-5-7;1-2-3-4-5;;1-2-3;/h8-10,18,20,27,36H,6-7,11-17,19,21H2,1-5H3,(H2,30,31,32);7-9,13-15,22,30H,5-6,10-12,16H2,1-4H3,(H2,25,26,27);10H,5-9,11H2,1-4H3,(H2,18,19,20);7-8H,5-6,9-12H2,1-4H3,(H2,17,18,19);4-5H,6-8H2,1-3H3,(H2,14,15,16);1-6H;1,3H,2H2;7H,4-6H2,1-3H3;6H,2-5H2,1H3;2-4H2,1H3;1H4;3H;/q;;;;;;;;;-1;;;+1
InChIKeyVRQRQFOGICWPIH-UHFFFAOYSA-N
XLogP22.91
TPSA541.34 Ų
H-Bond Donors9
H-Bond Acceptors43
Rotatable Bonds55
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002783.88
LogP ≤ 522.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157480829?
The IUPAC name of CID 157480829 (CID 157480829) is not available.
What is the SMILES notation for CID 157480829?
The canonical SMILES for CID 157480829 is C.CCCCOc1nc(N)c2c(ccn2COCC[Si](C)(C)C)n1.CCCCOc1nc(N)c2c(n1)c(Br)cn2COCC[Si](C)(C)C.CCCCOc1nc(N)c2c(n1)c(C(O)c1cccc(C=O)c1)cn2COCC[Si](C)(C)C.CCCCOc1nc(N)c2c(n1)c(C(O)c1cccc(CN3CCN(C)CC3)c1)cn2COCC[Si](C)(C)C.CCCC[O-].CC[SiH](CC)CC.CN1CCNCC1.C[Si](C)(C)CCOCn1ccc2nc(Cl)nc(N)c21.Clc1nc(Cl)c2c(n1)C=CC2.O=Cc1cccc(C=O)c1.[B]=NS.[Na+].
What is the InChIKey of CID 157480829?
The InChIKey is VRQRQFOGICWPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N6O3Si.C24H34N4O4Si.C16H27BrN4O2Si.C16H28N4O2Si.C12H19ClN4OSi.C8H6O2.C7H4Cl2N2.C6H16Si.C5H12N2.C4H9O.CH4.BHNS.Na/c1-6-7-15-38-29-31-25-24(20-35(26(25)28(30)32-29)21-37-16-17-39(3,4)5)27(36)23-10-8-9-22(18-23)19-34-13-11-33(2)12-14-34;1-5-6-10-32-24-26-20-19(22(30)18-9-7-8-17(13-18)15-29)14-28(21(20)23(25)27-24)16-31-11-12-33(2,3)4;1-5-6-7-23-16-19-13-12(17)10-21(14(13)15(18)20-16)11-22-8-9-24(2,3)4;1-5-6-9-22-16-18-13-7-8-20(14(13)15(17)19-16)12-21-10-11-23(2,3)4;1-19(2,3)7-6-18-8-17-5-4-9-10(17)11(14)16-12(13)15-9;9-5-7-2-1-3-8(4-7)6-10;8-6-4-2-1-3-5(4)10-7(9)11-6;1-4-7(5-2)6-3;1-7-4-2-6-3-5-7;1-2-3-4-5;;1-2-3;/h8-10,18,20,27,36H,6-7,11-17,19,21H2,1-5H3,(H2,30,31,32);7-9,13-15,22,30H,5-6,10-12,16H2,1-4H3,(H2,25,26,27);10H,5-9,11H2,1-4H3,(H2,18,19,20);7-8H,5-6,9-12H2,1-4H3,(H2,17,18,19);4-5H,6-8H2,1-3H3,(H2,14,15,16);1-6H;1,3H,2H2;7H,4-6H2,1-3H3;6H,2-5H2,1H3;2-4H2,1H3;1H4;3H;/q;;;;;;;;;-1;;;+1.
What are the key properties of CID 157480829?
CID 157480829 has a molecular weight of 2783.88 g/mol, XLogP of 22.91, 55 rotatable bonds, 9 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157480829 is sourced from PubChem (CID 157480829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).