CID 159483614

C55H84N4O5SSi- — CID 159483614

IUPAC—

SMILESC=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(COc7cc(C#N)ccn7)(C(=O)O[Si-](C)(C)C(C)(C)C)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

InChIInChI=1S/C55H84N4O5SSi/c1-38(2)41-17-25-55(58-29-30-59-31-33-65(61,62)34-32-59)27-26-52(9)43(47(41)55)13-14-45-51(8)21-18-42(50(6,7)44(51)19-22-53(45,52)10)40-15-23-54(24-16-40,48(60)64-66(11,12)49(3,4)5)37-63-46-35-39(36-56)20-28-57-46/h15,18,20,28,35,41,43-45,47,58H,1,13-14,16-17,19,21-27,29-34,37H2,2-12H3/q-1/t41-,43+,44-,45+,47+,51-,52+,53+,54?,55-/m0/s1

InChIKeyDZYFICQBWGEWBY-GQYLZUTBSA-N

MW941.45 g/mol

LogP11.24

Rot. Bonds11

About CID 159483614

CID 159483614 (PubChem CID 159483614) has the molecular formula C55H84N4O5SSi- and a molecular weight of 941.45 g/mol.

Molecular Properties

Compound Name	CID 159483614
PubChem CID	159483614
Molecular Formula	C55H84N4O5SSi-
Molecular Weight	941.45 g/mol
Exact Mass	940.59
IUPAC Name	—
SMILES	C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(COc7cc(C#N)ccn7)(C(=O)O[Si-](C)(C)C(C)(C)C)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChI	InChI=1S/C55H84N4O5SSi/c1-38(2)41-17-25-55(58-29-30-59-31-33-65(61,62)34-32-59)27-26-52(9)43(47(41)55)13-14-45-51(8)21-18-42(50(6,7)44(51)19-22-53(45,52)10)40-15-23-54(24-16-40,48(60)64-66(11,12)49(3,4)5)37-63-46-35-39(36-56)20-28-57-46/h15,18,20,28,35,41,43-45,47,58H,1,13-14,16-17,19,21-27,29-34,37H2,2-12H3/q-1/t41-,43+,44-,45+,47+,51-,52+,53+,54?,55-/m0/s1
InChIKey	DZYFICQBWGEWBY-GQYLZUTBSA-N
XLogP	11.24
TPSA	121.62 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	11
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.45
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159483614?

The IUPAC name of CID 159483614 (CID 159483614) is not available.

What is the SMILES notation for CID 159483614?

The canonical SMILES for CID 159483614 is C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(COc7cc(C#N)ccn7)(C(=O)O[Si-](C)(C)C(C)(C)C)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of CID 159483614?

The InChIKey is DZYFICQBWGEWBY-GQYLZUTBSA-N. The full InChI is InChI=1S/C55H84N4O5SSi/c1-38(2)41-17-25-55(58-29-30-59-31-33-65(61,62)34-32-59)27-26-52(9)43(47(41)55)13-14-45-51(8)21-18-42(50(6,7)44(51)19-22-53(45,52)10)40-15-23-54(24-16-40,48(60)64-66(11,12)49(3,4)5)37-63-46-35-39(36-56)20-28-57-46/h15,18,20,28,35,41,43-45,47,58H,1,13-14,16-17,19,21-27,29-34,37H2,2-12H3/q-1/t41-,43+,44-,45+,47+,51-,52+,53+,54?,55-/m0/s1.

What are the key properties of CID 159483614?

CID 159483614 has a molecular weight of 941.45 g/mol, XLogP of 11.24, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159483614 is sourced from PubChem (CID 159483614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).