CID 171516652

C48H66N9O5SSi2 — CID 171516652

IUPAC—

SMILESCCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)C1=CSC(C[C@H]([C@@H]([Si])NC(=O)[C@H]3CC[C@@H]3/C=N/C)C(=O)N3CCC[C@H]([Si]N3)C(=O)OCC(C)(C)C2)N1C

InChIInChI=1S/C48H66N9O5SSi2/c1-9-56-38-15-13-30-21-34(38)37(43(56)35-22-32(26-50-42(35)29(2)61-8)55-19-17-53(6)18-20-55)24-48(3,4)28-62-47(60)40-11-10-16-57(52-65-40)46(59)36(23-41-54(7)39(30)27-63-41)45(64)51-44(58)33-14-12-31(33)25-49-5/h13,15,21-22,25-27,29,31,33,36,40-41,45,52H,9-12,14,16-20,23-24,28H2,1-8H3,(H,51,58)/b49-25+/t29-,31+,33-,36+,40-,41?,45+/m0/s1

InChIKeyLFLGQGDDHHPNIY-YPAMFEPPSA-N

MW937.35 g/mol

LogP5.49

Rot. Bonds9

About CID 171516652

CID 171516652 (PubChem CID 171516652) has the molecular formula C48H66N9O5SSi2 and a molecular weight of 937.35 g/mol.

Molecular Properties

Compound Name	CID 171516652
PubChem CID	171516652
Molecular Formula	C48H66N9O5SSi2
Molecular Weight	937.35 g/mol
Exact Mass	936.44
IUPAC Name	—
SMILES	CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)C1=CSC(C[C@H]([C@@H]([Si])NC(=O)[C@H]3CC[C@@H]3/C=N/C)C(=O)N3CCC[C@H]([Si]N3)C(=O)OCC(C)(C)C2)N1C
InChI	InChI=1S/C48H66N9O5SSi2/c1-9-56-38-15-13-30-21-34(38)37(43(56)35-22-32(26-50-42(35)29(2)61-8)55-19-17-53(6)18-20-55)24-48(3,4)28-62-47(60)40-11-10-16-57(52-65-40)46(59)36(23-41-54(7)39(30)27-63-41)45(64)51-44(58)33-14-12-31(33)25-49-5/h13,15,21-22,25-27,29,31,33,36,40-41,45,52H,9-12,14,16-20,23-24,28H2,1-8H3,(H,51,58)/b49-25+/t29-,31+,33-,36+,40-,41?,45+/m0/s1
InChIKey	LFLGQGDDHHPNIY-YPAMFEPPSA-N
XLogP	5.49
TPSA	136.87 Å²
H-Bond Donors	2
H-Bond Acceptors	13
Rotatable Bonds	9
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.35
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 171516652?

The IUPAC name of CID 171516652 (CID 171516652) is not available.

What is the SMILES notation for CID 171516652?

The canonical SMILES for CID 171516652 is CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)C1=CSC(C[C@H]([C@@H]([Si])NC(=O)[C@H]3CC[C@@H]3/C=N/C)C(=O)N3CCC[C@H]([Si]N3)C(=O)OCC(C)(C)C2)N1C.

What is the InChIKey of CID 171516652?

The InChIKey is LFLGQGDDHHPNIY-YPAMFEPPSA-N. The full InChI is InChI=1S/C48H66N9O5SSi2/c1-9-56-38-15-13-30-21-34(38)37(43(56)35-22-32(26-50-42(35)29(2)61-8)55-19-17-53(6)18-20-55)24-48(3,4)28-62-47(60)40-11-10-16-57(52-65-40)46(59)36(23-41-54(7)39(30)27-63-41)45(64)51-44(58)33-14-12-31(33)25-49-5/h13,15,21-22,25-27,29,31,33,36,40-41,45,52H,9-12,14,16-20,23-24,28H2,1-8H3,(H,51,58)/b49-25+/t29-,31+,33-,36+,40-,41?,45+/m0/s1.

What are the key properties of CID 171516652?

CID 171516652 has a molecular weight of 937.35 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171516652 is sourced from PubChem (CID 171516652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).