CID 157125646

C92H109B2Cl3F3N12O14Si — CID 157125646

IUPAC—
SMILESC.C#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@@]1(C)O.C#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]1(C)OCc1ccccc1.C#C[Si](C)(C)C.CCO.CC[B]F.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC1(O)c1ccc2c(N)ncnn12.ClB(Cl)Cl.FF
InChIInChI=1S/C35H34N4O4.C33H34N4O5.C14H16N4O4.C5H10Si.C2H5BF.C2H6O.CH4.BCl3.F2/c1-3-35(31-20-19-29-33(36)37-25-38-39(29)31)34(2,42-23-28-17-11-6-12-18-28)32(41-22-27-15-9-5-10-16-27)30(43-35)24-40-21-26-13-7-4-8-14-26;1-32(41-21-26-15-9-4-10-16-26)30(40-20-25-13-7-3-8-14-25)28(22-39-19-24-11-5-2-6-12-24)42-33(32,38)29-18-17-27-31(34)35-23-36-37(27)29;1-3-14(13(2,21)11(20)9(6-19)22-14)10-5-4-8-12(15)16-7-17-18(8)10;1-5-6(2,3)4;1-2-3-4;1-2-3;;2-1(3)4;1-2/h1,4-20,25,30,32H,21-24H2,2H3,(H2,36,37,38);2-18,23,28,30,38H,19-22H2,1H3,(H2,34,35,36);1,4-5,7,9,11,19-21H,6H2,2H3,(H2,15,16,17);1H,2-4H3;2H2,1H3;3H,2H2,1H3;1H4;;/t30-,32-,34-,35+;28-,30-,32-,33?;9-,11-,13-,14+;;;;;;/m111....../s1
InChIKeyPJIBHWMQGFEAQJ-JLLYCJNMSA-N
MW1820.02 g/mol
LogP14.27
Rot. Bonds25

About CID 157125646

CID 157125646 (PubChem CID 157125646) has the molecular formula C92H109B2Cl3F3N12O14Si and a molecular weight of 1820.02 g/mol.

Molecular Properties

Compound NameCID 157125646
PubChem CID157125646
Molecular FormulaC92H109B2Cl3F3N12O14Si
Molecular Weight1820.02 g/mol
Exact Mass1817.72
IUPAC Name—
SMILESC.C#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@@]1(C)O.C#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]1(C)OCc1ccccc1.C#C[Si](C)(C)C.CCO.CC[B]F.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC1(O)c1ccc2c(N)ncnn12.ClB(Cl)Cl.FF
InChIInChI=1S/C35H34N4O4.C33H34N4O5.C14H16N4O4.C5H10Si.C2H5BF.C2H6O.CH4.BCl3.F2/c1-3-35(31-20-19-29-33(36)37-25-38-39(29)31)34(2,42-23-28-17-11-6-12-18-28)32(41-22-27-15-9-5-10-16-27)30(43-35)24-40-21-26-13-7-4-8-14-26;1-32(41-21-26-15-9-4-10-16-26)30(40-20-25-13-7-3-8-14-25)28(22-39-19-24-11-5-2-6-12-24)42-33(32,38)29-18-17-27-31(34)35-23-36-37(27)29;1-3-14(13(2,21)11(20)9(6-19)22-14)10-5-4-8-12(15)16-7-17-18(8)10;1-5-6(2,3)4;1-2-3-4;1-2-3;;2-1(3)4;1-2/h1,4-20,25,30,32H,21-24H2,2H3,(H2,36,37,38);2-18,23,28,30,38H,19-22H2,1H3,(H2,34,35,36);1,4-5,7,9,11,19-21H,6H2,2H3,(H2,15,16,17);1H,2-4H3;2H2,1H3;3H,2H2,1H3;1H4;;/t30-,32-,34-,35+;28-,30-,32-,33?;9-,11-,13-,14+;;;;;;/m111....../s1
InChIKeyPJIBHWMQGFEAQJ-JLLYCJNMSA-N
XLogP14.27
TPSA352.85 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001820.02
LogP ≤ 514.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157125646?
The IUPAC name of CID 157125646 (CID 157125646) is not available.
What is the SMILES notation for CID 157125646?
The canonical SMILES for CID 157125646 is C.C#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@@]1(C)O.C#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]1(C)OCc1ccccc1.C#C[Si](C)(C)C.CCO.CC[B]F.C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OC1(O)c1ccc2c(N)ncnn12.ClB(Cl)Cl.FF.
What is the InChIKey of CID 157125646?
The InChIKey is PJIBHWMQGFEAQJ-JLLYCJNMSA-N. The full InChI is InChI=1S/C35H34N4O4.C33H34N4O5.C14H16N4O4.C5H10Si.C2H5BF.C2H6O.CH4.BCl3.F2/c1-3-35(31-20-19-29-33(36)37-25-38-39(29)31)34(2,42-23-28-17-11-6-12-18-28)32(41-22-27-15-9-5-10-16-27)30(43-35)24-40-21-26-13-7-4-8-14-26;1-32(41-21-26-15-9-4-10-16-26)30(40-20-25-13-7-3-8-14-25)28(22-39-19-24-11-5-2-6-12-24)42-33(32,38)29-18-17-27-31(34)35-23-36-37(27)29;1-3-14(13(2,21)11(20)9(6-19)22-14)10-5-4-8-12(15)16-7-17-18(8)10;1-5-6(2,3)4;1-2-3-4;1-2-3;;2-1(3)4;1-2/h1,4-20,25,30,32H,21-24H2,2H3,(H2,36,37,38);2-18,23,28,30,38H,19-22H2,1H3,(H2,34,35,36);1,4-5,7,9,11,19-21H,6H2,2H3,(H2,15,16,17);1H,2-4H3;2H2,1H3;3H,2H2,1H3;1H4;;/t30-,32-,34-,35+;28-,30-,32-,33?;9-,11-,13-,14+;;;;;;/m111....../s1.
What are the key properties of CID 157125646?
CID 157125646 has a molecular weight of 1820.02 g/mol, XLogP of 14.27, 25 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157125646 is sourced from PubChem (CID 157125646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).