CID 163687031

C165H184BBrCl12N19O17SSi — CID 163687031

IUPAC—
SMILESC[Si](C)(C)OC1=CCC2(CC1)OCCO2.Cl.Clc1cccc2c1CNCC2.Clc1ccccc1C1=NC2=C(C1)CC1(CC2)OCCO1.Cn1c(-c2ccccc2Cl)nc2c1CC(=O)CC2.Cn1c(-c2ccccc2Cl)nc2c1CC(N1CCc3cccc(Cl)c3C1)CC2.Cn1c(-c2ccccc2Cl)nc2c1CC1(CC2)OCCO1.Cn1c(-c2ccccc2Cl)nc2c1CCC(=O)C2.Cn1c(-c2ccccc2Cl)nc2c1CCC(N1CCc3cccc(Cl)c3C1)C2.Cn1c(-c2ccccc2Cl)nc2c1CCC1(C2)OCCO1.O=C1CCC2(CC1)OCCO2.O=C1CCC2(CC1Br)OCCO2.[B]=NS.[H]/N=C(\N)c1ccccc1Cl
InChIInChI=1S/2C23H23Cl2N3.2C16H17ClN2O2.C16H16ClNO2.2C14H13ClN2O.C11H20O3Si.C9H10ClN.C8H11BrO3.C8H12O3.C7H7ClN2.BHNS.ClH/c1-27-22-10-9-16(28-12-11-15-5-4-8-20(25)18(15)14-28)13-21(22)26-23(27)17-6-2-3-7-19(17)24;1-27-22-13-16(28-12-11-15-5-4-8-20(25)18(15)14-28)9-10-21(22)26-23(27)17-6-2-3-7-19(17)24;1-19-14-6-7-16(20-8-9-21-16)10-13(14)18-15(19)11-4-2-3-5-12(11)17;1-19-14-10-16(20-8-9-21-16)7-6-13(14)18-15(19)11-4-2-3-5-12(11)17;17-13-4-2-1-3-12(13)15-9-11-10-16(19-7-8-20-16)6-5-14(11)18-15;1-17-13-7-6-9(18)8-12(13)16-14(17)10-4-2-3-5-11(10)15;1-17-13-8-9(18)6-7-12(13)16-14(17)10-4-2-3-5-11(10)15;1-15(2,3)14-10-4-6-11(7-5-10)12-8-9-13-11;10-9-3-1-2-7-4-5-11-6-8(7)9;9-6-5-8(2-1-7(6)10)11-3-4-12-8;9-7-1-3-8(4-2-7)10-5-6-11-8;8-6-4-2-1-3-5(6)7(9)10;1-2-3;/h2*2-8,16H,9-14H2,1H3;2*2-5H,6-10H2,1H3;1-4H,5-10H2;2*2-5H,6-8H2,1H3;4H,5-9H2,1-3H3;1-3,11H,4-6H2;6H,1-5H2;1-6H2;1-4H,(H3,9,10);3H;1H
InChIKeyNFKQLHSICIOSHA-UHFFFAOYSA-N
MW3281.71 g/mol
LogP34.86
Rot. Bonds12

About CID 163687031

CID 163687031 (PubChem CID 163687031) has the molecular formula C165H184BBrCl12N19O17SSi and a molecular weight of 3281.71 g/mol.

Molecular Properties

Compound NameCID 163687031
PubChem CID163687031
Molecular FormulaC165H184BBrCl12N19O17SSi
Molecular Weight3281.71 g/mol
Exact Mass3272.91
IUPAC Name—
SMILESC[Si](C)(C)OC1=CCC2(CC1)OCCO2.Cl.Clc1cccc2c1CNCC2.Clc1ccccc1C1=NC2=C(C1)CC1(CC2)OCCO1.Cn1c(-c2ccccc2Cl)nc2c1CC(=O)CC2.Cn1c(-c2ccccc2Cl)nc2c1CC(N1CCc3cccc(Cl)c3C1)CC2.Cn1c(-c2ccccc2Cl)nc2c1CC1(CC2)OCCO1.Cn1c(-c2ccccc2Cl)nc2c1CCC(=O)C2.Cn1c(-c2ccccc2Cl)nc2c1CCC(N1CCc3cccc(Cl)c3C1)C2.Cn1c(-c2ccccc2Cl)nc2c1CCC1(C2)OCCO1.O=C1CCC2(CC1)OCCO2.O=C1CCC2(CC1Br)OCCO2.[B]=NS.[H]/N=C(\N)c1ccccc1Cl
InChIInChI=1S/2C23H23Cl2N3.2C16H17ClN2O2.C16H16ClNO2.2C14H13ClN2O.C11H20O3Si.C9H10ClN.C8H11BrO3.C8H12O3.C7H7ClN2.BHNS.ClH/c1-27-22-10-9-16(28-12-11-15-5-4-8-20(25)18(15)14-28)13-21(22)26-23(27)17-6-2-3-7-19(17)24;1-27-22-13-16(28-12-11-15-5-4-8-20(25)18(15)14-28)9-10-21(22)26-23(27)17-6-2-3-7-19(17)24;1-19-14-6-7-16(20-8-9-21-16)10-13(14)18-15(19)11-4-2-3-5-12(11)17;1-19-14-10-16(20-8-9-21-16)7-6-13(14)18-15(19)11-4-2-3-5-12(11)17;17-13-4-2-1-3-12(13)15-9-11-10-16(19-7-8-20-16)6-5-14(11)18-15;1-17-13-7-6-9(18)8-12(13)16-14(17)10-4-2-3-5-11(10)15;1-17-13-8-9(18)6-7-12(13)16-14(17)10-4-2-3-5-11(10)15;1-15(2,3)14-10-4-6-11(7-5-10)12-8-9-13-11;10-9-3-1-2-7-4-5-11-6-8(7)9;9-6-5-8(2-1-7(6)10)11-3-4-12-8;9-7-1-3-8(4-2-7)10-5-6-11-8;8-6-4-2-1-3-5(6)7(9)10;1-2-3;/h2*2-8,16H,9-14H2,1H3;2*2-5H,6-10H2,1H3;1-4H,5-10H2;2*2-5H,6-8H2,1H3;4H,5-9H2,1-3H3;1-3,11H,4-6H2;6H,1-5H2;1-6H2;1-4H,(H3,9,10);3H;1H
InChIKeyNFKQLHSICIOSHA-UHFFFAOYSA-N
XLogP34.86
TPSA388.29 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds12
Heavy Atoms217
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003281.71
LogP ≤ 534.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163687031?
The IUPAC name of CID 163687031 (CID 163687031) is not available.
What is the SMILES notation for CID 163687031?
The canonical SMILES for CID 163687031 is C[Si](C)(C)OC1=CCC2(CC1)OCCO2.Cl.Clc1cccc2c1CNCC2.Clc1ccccc1C1=NC2=C(C1)CC1(CC2)OCCO1.Cn1c(-c2ccccc2Cl)nc2c1CC(=O)CC2.Cn1c(-c2ccccc2Cl)nc2c1CC(N1CCc3cccc(Cl)c3C1)CC2.Cn1c(-c2ccccc2Cl)nc2c1CC1(CC2)OCCO1.Cn1c(-c2ccccc2Cl)nc2c1CCC(=O)C2.Cn1c(-c2ccccc2Cl)nc2c1CCC(N1CCc3cccc(Cl)c3C1)C2.Cn1c(-c2ccccc2Cl)nc2c1CCC1(C2)OCCO1.O=C1CCC2(CC1)OCCO2.O=C1CCC2(CC1Br)OCCO2.[B]=NS.[H]/N=C(\N)c1ccccc1Cl.
What is the InChIKey of CID 163687031?
The InChIKey is NFKQLHSICIOSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H23Cl2N3.2C16H17ClN2O2.C16H16ClNO2.2C14H13ClN2O.C11H20O3Si.C9H10ClN.C8H11BrO3.C8H12O3.C7H7ClN2.BHNS.ClH/c1-27-22-10-9-16(28-12-11-15-5-4-8-20(25)18(15)14-28)13-21(22)26-23(27)17-6-2-3-7-19(17)24;1-27-22-13-16(28-12-11-15-5-4-8-20(25)18(15)14-28)9-10-21(22)26-23(27)17-6-2-3-7-19(17)24;1-19-14-6-7-16(20-8-9-21-16)10-13(14)18-15(19)11-4-2-3-5-12(11)17;1-19-14-10-16(20-8-9-21-16)7-6-13(14)18-15(19)11-4-2-3-5-12(11)17;17-13-4-2-1-3-12(13)15-9-11-10-16(19-7-8-20-16)6-5-14(11)18-15;1-17-13-7-6-9(18)8-12(13)16-14(17)10-4-2-3-5-11(10)15;1-17-13-8-9(18)6-7-12(13)16-14(17)10-4-2-3-5-11(10)15;1-15(2,3)14-10-4-6-11(7-5-10)12-8-9-13-11;10-9-3-1-2-7-4-5-11-6-8(7)9;9-6-5-8(2-1-7(6)10)11-3-4-12-8;9-7-1-3-8(4-2-7)10-5-6-11-8;8-6-4-2-1-3-5(6)7(9)10;1-2-3;/h2*2-8,16H,9-14H2,1H3;2*2-5H,6-10H2,1H3;1-4H,5-10H2;2*2-5H,6-8H2,1H3;4H,5-9H2,1-3H3;1-3,11H,4-6H2;6H,1-5H2;1-6H2;1-4H,(H3,9,10);3H;1H.
What are the key properties of CID 163687031?
CID 163687031 has a molecular weight of 3281.71 g/mol, XLogP of 34.86, 12 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163687031 is sourced from PubChem (CID 163687031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).