CID 158819559

C94H114N19O11Si3 — CID 158819559

IUPAC—
SMILESCCOCC[Si](C)C.COc1ccccc1-c1[nH]nc2ncc(-c3ccc(NC(=O)c4cn(C)cn4)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3ccc(NC(=O)c4cn(C)cn4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C33H39N7O4Si.C28H35N5O3Si.C27H25N7O3.C6H15OSi/c1-38(2)33(42)25-16-22(12-13-27(25)36-32(41)28-19-39(3)20-35-28)23-17-26-30(24-10-8-9-11-29(24)43-4)37-40(31(26)34-18-23)21-44-14-15-45(5,6)7;1-32(2)28(34)22-15-19(11-12-24(22)29)20-16-23-26(21-9-7-8-10-25(21)35-3)31-33(27(23)30-17-20)18-36-13-14-37(4,5)6;1-33(2)27(36)19-11-16(9-10-21(19)30-26(35)22-14-34(3)15-29-22)17-12-20-24(31-32-25(20)28-13-17)18-7-5-6-8-23(18)37-4;1-4-7-5-6-8(2)3/h8-13,16-20H,14-15,21H2,1-7H3,(H,36,41);7-12,15-17H,13-14,18,29H2,1-6H3;5-15H,1-4H3,(H,30,35)(H,28,31,32);4-6H2,1-3H3
InChIKeyRHUKBRHNCVVFNP-UHFFFAOYSA-N
MW1770.33 g/mol
LogP16.91
Rot. Bonds30

About CID 158819559

CID 158819559 (PubChem CID 158819559) has the molecular formula C94H114N19O11Si3 and a molecular weight of 1770.33 g/mol.

Molecular Properties

Compound NameCID 158819559
PubChem CID158819559
Molecular FormulaC94H114N19O11Si3
Molecular Weight1770.33 g/mol
Exact Mass1768.83
IUPAC Name—
SMILESCCOCC[Si](C)C.COc1ccccc1-c1[nH]nc2ncc(-c3ccc(NC(=O)c4cn(C)cn4)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3ccc(NC(=O)c4cn(C)cn4)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C33H39N7O4Si.C28H35N5O3Si.C27H25N7O3.C6H15OSi/c1-38(2)33(42)25-16-22(12-13-27(25)36-32(41)28-19-39(3)20-35-28)23-17-26-30(24-10-8-9-11-29(24)43-4)37-40(31(26)34-18-23)21-44-14-15-45(5,6)7;1-32(2)28(34)22-15-19(11-12-24(22)29)20-16-23-26(21-9-7-8-10-25(21)35-3)31-33(27(23)30-17-20)18-36-13-14-37(4,5)6;1-33(2)27(36)19-11-16(9-10-21(19)30-26(35)22-14-34(3)15-29-22)17-12-20-24(31-32-25(20)28-13-17)18-7-5-6-8-23(18)37-4;1-4-7-5-6-8(2)3/h8-13,16-20H,14-15,21H2,1-7H3,(H,36,41);7-12,15-17H,13-14,18,29H2,1-6H3;5-15H,1-4H3,(H,30,35)(H,28,31,32);4-6H2,1-3H3
InChIKeyRHUKBRHNCVVFNP-UHFFFAOYSA-N
XLogP16.91
TPSA339.16 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001770.33
LogP ≤ 516.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158819559?
The IUPAC name of CID 158819559 (CID 158819559) is not available.
What is the SMILES notation for CID 158819559?
The canonical SMILES for CID 158819559 is CCOCC[Si](C)C.COc1ccccc1-c1[nH]nc2ncc(-c3ccc(NC(=O)c4cn(C)cn4)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3ccc(NC(=O)c4cn(C)cn4)c(C(=O)N(C)C)c3)cc12.
What is the InChIKey of CID 158819559?
The InChIKey is RHUKBRHNCVVFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O4Si.C28H35N5O3Si.C27H25N7O3.C6H15OSi/c1-38(2)33(42)25-16-22(12-13-27(25)36-32(41)28-19-39(3)20-35-28)23-17-26-30(24-10-8-9-11-29(24)43-4)37-40(31(26)34-18-23)21-44-14-15-45(5,6)7;1-32(2)28(34)22-15-19(11-12-24(22)29)20-16-23-26(21-9-7-8-10-25(21)35-3)31-33(27(23)30-17-20)18-36-13-14-37(4,5)6;1-33(2)27(36)19-11-16(9-10-21(19)30-26(35)22-14-34(3)15-29-22)17-12-20-24(31-32-25(20)28-13-17)18-7-5-6-8-23(18)37-4;1-4-7-5-6-8(2)3/h8-13,16-20H,14-15,21H2,1-7H3,(H,36,41);7-12,15-17H,13-14,18,29H2,1-6H3;5-15H,1-4H3,(H,30,35)(H,28,31,32);4-6H2,1-3H3.
What are the key properties of CID 158819559?
CID 158819559 has a molecular weight of 1770.33 g/mol, XLogP of 16.91, 30 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158819559 is sourced from PubChem (CID 158819559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).