CID 167610305

C92H92ClF8N10O5Si — CID 167610305

IUPAC—
SMILESCC[Si](CC)CC.Cc1ccc(O[C@H]2CCNC2)nc1.Cl.N#Cc1cc(C(O)c2ccccc2)ccc1F.N#Cc1cc(Cc2ccccc2)ccc1F.NC(=O)c1cc(Cc2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.[C-]#[N+]c1cc(Cc2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C24H22F3N3O2.C24H20F3N3O.C14H10FNO.C14H10FN.C10H14N2O.C6H15Si.ClH/c25-24(26,27)18-7-9-22(29-14-18)32-19-10-11-30(15-19)21-8-6-17(13-20(21)23(28)31)12-16-4-2-1-3-5-16;1-28-21-14-18(13-17-5-3-2-4-6-17)7-9-22(21)30-12-11-20(16-30)31-23-10-8-19(15-29-23)24(25,26)27;15-13-7-6-11(8-12(13)9-16)14(17)10-4-2-1-3-5-10;15-14-7-6-12(9-13(14)10-16)8-11-4-2-1-3-5-11;1-8-2-3-10(12-6-8)13-9-4-5-11-7-9;1-4-7(5-2)6-3;/h1-9,13-14,19H,10-12,15H2,(H2,28,31);2-10,14-15,20H,11-13,16H2;1-8,14,17H;1-7,9H,8H2;2-3,6,9,11H,4-5,7H2,1H3;4-6H2,1-3H3;1H/t19-;20-;;;9-;;/m00..0../s1
InChIKeyYVCJVPKURLQWDN-DSFMUMDBSA-N
MW1633.34 g/mol
LogP20.51
Rot. Bonds20

About CID 167610305

CID 167610305 (PubChem CID 167610305) has the molecular formula C92H92ClF8N10O5Si and a molecular weight of 1633.34 g/mol.

Molecular Properties

Compound NameCID 167610305
PubChem CID167610305
Molecular FormulaC92H92ClF8N10O5Si
Molecular Weight1633.34 g/mol
Exact Mass1631.66
IUPAC Name—
SMILESCC[Si](CC)CC.Cc1ccc(O[C@H]2CCNC2)nc1.Cl.N#Cc1cc(C(O)c2ccccc2)ccc1F.N#Cc1cc(Cc2ccccc2)ccc1F.NC(=O)c1cc(Cc2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.[C-]#[N+]c1cc(Cc2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C24H22F3N3O2.C24H20F3N3O.C14H10FNO.C14H10FN.C10H14N2O.C6H15Si.ClH/c25-24(26,27)18-7-9-22(29-14-18)32-19-10-11-30(15-19)21-8-6-17(13-20(21)23(28)31)12-16-4-2-1-3-5-16;1-28-21-14-18(13-17-5-3-2-4-6-17)7-9-22(21)30-12-11-20(16-30)31-23-10-8-19(15-29-23)24(25,26)27;15-13-7-6-11(8-12(13)9-16)14(17)10-4-2-1-3-5-10;15-14-7-6-12(9-13(14)10-16)8-11-4-2-1-3-5-11;1-8-2-3-10(12-6-8)13-9-4-5-11-7-9;1-4-7(5-2)6-3;/h1-9,13-14,19H,10-12,15H2,(H2,28,31);2-10,14-15,20H,11-13,16H2;1-8,14,17H;1-7,9H,8H2;2-3,6,9,11H,4-5,7H2,1H3;4-6H2,1-3H3;1H/t19-;20-;;;9-;;/m00..0../s1
InChIKeyYVCJVPKURLQWDN-DSFMUMDBSA-N
XLogP20.51
TPSA200.13 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001633.34
LogP ≤ 520.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167610305?
The IUPAC name of CID 167610305 (CID 167610305) is not available.
What is the SMILES notation for CID 167610305?
The canonical SMILES for CID 167610305 is CC[Si](CC)CC.Cc1ccc(O[C@H]2CCNC2)nc1.Cl.N#Cc1cc(C(O)c2ccccc2)ccc1F.N#Cc1cc(Cc2ccccc2)ccc1F.NC(=O)c1cc(Cc2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.[C-]#[N+]c1cc(Cc2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of CID 167610305?
The InChIKey is YVCJVPKURLQWDN-DSFMUMDBSA-N. The full InChI is InChI=1S/C24H22F3N3O2.C24H20F3N3O.C14H10FNO.C14H10FN.C10H14N2O.C6H15Si.ClH/c25-24(26,27)18-7-9-22(29-14-18)32-19-10-11-30(15-19)21-8-6-17(13-20(21)23(28)31)12-16-4-2-1-3-5-16;1-28-21-14-18(13-17-5-3-2-4-6-17)7-9-22(21)30-12-11-20(16-30)31-23-10-8-19(15-29-23)24(25,26)27;15-13-7-6-11(8-12(13)9-16)14(17)10-4-2-1-3-5-10;15-14-7-6-12(9-13(14)10-16)8-11-4-2-1-3-5-11;1-8-2-3-10(12-6-8)13-9-4-5-11-7-9;1-4-7(5-2)6-3;/h1-9,13-14,19H,10-12,15H2,(H2,28,31);2-10,14-15,20H,11-13,16H2;1-8,14,17H;1-7,9H,8H2;2-3,6,9,11H,4-5,7H2,1H3;4-6H2,1-3H3;1H/t19-;20-;;;9-;;/m00..0../s1.
What are the key properties of CID 167610305?
CID 167610305 has a molecular weight of 1633.34 g/mol, XLogP of 20.51, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167610305 is sourced from PubChem (CID 167610305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).