CID 160856629

C73H91B2Cl3F3N18O12Si — CID 160856629

IUPAC—
SMILESCCO.CC[B]F.CC[C@H]1OC(C#N)(c2cnc3c(N)ncnn23)[C@](C)(OCc2ccccc2)[C@@H]1C.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(C#N)c1cnc2c(N)ncnn12.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC1(O)c1cnc2c(N)ncnn12.C[Si](C)(C)C#N.ClB(Cl)Cl.FF
InChIInChI=1S/C32H33N5O5.C21H24N6O2.C12H14N6O4.C4H9NSi.C2H5BF.C2H6O.BCl3.F2/c1-31(41-20-25-15-9-4-10-16-25)28(40-19-24-13-7-3-8-14-24)26(21-39-18-23-11-5-2-6-12-23)42-32(31,38)27-17-34-30-29(33)35-22-36-37(27)30;1-4-16-14(2)20(3,28-11-15-8-6-5-7-9-15)21(12-22,29-16)17-10-24-19-18(23)25-13-26-27(17)19;1-11(21)8(20)6(3-19)22-12(11,4-13)7-2-15-10-9(14)16-5-17-18(7)10;1-6(2,3)4-5;1-2-3-4;1-2-3;2-1(3)4;1-2/h2-17,22,26,28,38H,18-21H2,1H3,(H2,33,35,36);5-10,13-14,16H,4,11H2,1-3H3,(H2,23,25,26);2,5-6,8,19-21H,3H2,1H3,(H2,14,16,17);1-3H3;2H2,1H3;3H,2H2,1H3;;/t26-,28-,31-,32?;14-,16-,20-,21?;6-,8-,11-,12+;;;;;/m111...../s1
InChIKeyYLEUCYZQMAYRFC-BIVVKKEMSA-N
MW1625.71 g/mol
LogP9.73
Rot. Bonds19

About CID 160856629

CID 160856629 (PubChem CID 160856629) has the molecular formula C73H91B2Cl3F3N18O12Si and a molecular weight of 1625.71 g/mol.

Molecular Properties

Compound NameCID 160856629
PubChem CID160856629
Molecular FormulaC73H91B2Cl3F3N18O12Si
Molecular Weight1625.71 g/mol
Exact Mass1623.60
IUPAC Name—
SMILESCCO.CC[B]F.CC[C@H]1OC(C#N)(c2cnc3c(N)ncnn23)[C@](C)(OCc2ccccc2)[C@@H]1C.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(C#N)c1cnc2c(N)ncnn12.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC1(O)c1cnc2c(N)ncnn12.C[Si](C)(C)C#N.ClB(Cl)Cl.FF
InChIInChI=1S/C32H33N5O5.C21H24N6O2.C12H14N6O4.C4H9NSi.C2H5BF.C2H6O.BCl3.F2/c1-31(41-20-25-15-9-4-10-16-25)28(40-19-24-13-7-3-8-14-24)26(21-39-18-23-11-5-2-6-12-23)42-32(31,38)27-17-34-30-29(33)35-22-36-37(27)30;1-4-16-14(2)20(3,28-11-15-8-6-5-7-9-15)21(12-22,29-16)17-10-24-19-18(23)25-13-26-27(17)19;1-11(21)8(20)6(3-19)22-12(11,4-13)7-2-15-10-9(14)16-5-17-18(7)10;1-6(2,3)4-5;1-2-3-4;1-2-3;2-1(3)4;1-2/h2-17,22,26,28,38H,18-21H2,1H3,(H2,33,35,36);5-10,13-14,16H,4,11H2,1-3H3,(H2,23,25,26);2,5-6,8,19-21H,3H2,1H3,(H2,14,16,17);1-3H3;2H2,1H3;3H,2H2,1H3;;/t26-,28-,31-,32?;14-,16-,20-,21?;6-,8-,11-,12+;;;;;/m111...../s1
InChIKeyYLEUCYZQMAYRFC-BIVVKKEMSA-N
XLogP9.73
TPSA444.43 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds19
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001625.71
LogP ≤ 59.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze CID 160856629 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 160856629?
The IUPAC name of CID 160856629 (CID 160856629) is not available.
What is the SMILES notation for CID 160856629?
The canonical SMILES for CID 160856629 is CCO.CC[B]F.CC[C@H]1OC(C#N)(c2cnc3c(N)ncnn23)[C@](C)(OCc2ccccc2)[C@@H]1C.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(C#N)c1cnc2c(N)ncnn12.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC1(O)c1cnc2c(N)ncnn12.C[Si](C)(C)C#N.ClB(Cl)Cl.FF.
What is the InChIKey of CID 160856629?
The InChIKey is YLEUCYZQMAYRFC-BIVVKKEMSA-N. The full InChI is InChI=1S/C32H33N5O5.C21H24N6O2.C12H14N6O4.C4H9NSi.C2H5BF.C2H6O.BCl3.F2/c1-31(41-20-25-15-9-4-10-16-25)28(40-19-24-13-7-3-8-14-24)26(21-39-18-23-11-5-2-6-12-23)42-32(31,38)27-17-34-30-29(33)35-22-36-37(27)30;1-4-16-14(2)20(3,28-11-15-8-6-5-7-9-15)21(12-22,29-16)17-10-24-19-18(23)25-13-26-27(17)19;1-11(21)8(20)6(3-19)22-12(11,4-13)7-2-15-10-9(14)16-5-17-18(7)10;1-6(2,3)4-5;1-2-3-4;1-2-3;2-1(3)4;1-2/h2-17,22,26,28,38H,18-21H2,1H3,(H2,33,35,36);5-10,13-14,16H,4,11H2,1-3H3,(H2,23,25,26);2,5-6,8,19-21H,3H2,1H3,(H2,14,16,17);1-3H3;2H2,1H3;3H,2H2,1H3;;/t26-,28-,31-,32?;14-,16-,20-,21?;6-,8-,11-,12+;;;;;/m111...../s1.
What are the key properties of CID 160856629?
CID 160856629 has a molecular weight of 1625.71 g/mol, XLogP of 9.73, 19 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160856629 is sourced from PubChem (CID 160856629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).