CID 160648396

C104H94N6O2SSi — CID 160648396

IUPAC—
SMILESCc1ccc(-c2ccc(-c3ccc(C)cc3)[nH]2)cc1.Cc1ccc(-c2ccc(-c3ccc(C)cc3)o2)cc1.Cc1ccc(-c2ccc(-c3ccc(C)cc3)s2)cc1.Cc1ccc(-c2n[nH]c(-c3ccc(C)cc3)n2)cc1.Cc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1.Cc1ccc(C2=CC=C(c3ccc(C)cc3)[Si]2)cc1
InChIInChI=1S/C18H17N.C18H16O.C18H16S.C18H16Si.C16H15N3.C16H14N2O/c4*1-13-3-7-15(8-4-13)17-11-12-18(19-17)16-9-5-14(2)6-10-16;1-11-3-7-13(8-4-11)15-17-16(19-18-15)14-9-5-12(2)6-10-14;1-11-3-7-13(8-4-11)15-17-18-16(19-15)14-9-5-12(2)6-10-14/h3-12,19H,1-2H3;3*3-12H,1-2H3;3-10H,1-2H3,(H,17,18,19);3-10H,1-2H3
InChIKeyMDDVVUKJORBVLF-UHFFFAOYSA-N
MW1520.09 g/mol
LogP28.07
Rot. Bonds12

About CID 160648396

CID 160648396 (PubChem CID 160648396) has the molecular formula C104H94N6O2SSi and a molecular weight of 1520.09 g/mol.

Molecular Properties

Compound NameCID 160648396
PubChem CID160648396
Molecular FormulaC104H94N6O2SSi
Molecular Weight1520.09 g/mol
Exact Mass1518.69
IUPAC Name—
SMILESCc1ccc(-c2ccc(-c3ccc(C)cc3)[nH]2)cc1.Cc1ccc(-c2ccc(-c3ccc(C)cc3)o2)cc1.Cc1ccc(-c2ccc(-c3ccc(C)cc3)s2)cc1.Cc1ccc(-c2n[nH]c(-c3ccc(C)cc3)n2)cc1.Cc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1.Cc1ccc(C2=CC=C(c3ccc(C)cc3)[Si]2)cc1
InChIInChI=1S/C18H17N.C18H16O.C18H16S.C18H16Si.C16H15N3.C16H14N2O/c4*1-13-3-7-15(8-4-13)17-11-12-18(19-17)16-9-5-14(2)6-10-16;1-11-3-7-13(8-4-11)15-17-16(19-18-15)14-9-5-12(2)6-10-14;1-11-3-7-13(8-4-11)15-17-18-16(19-15)14-9-5-12(2)6-10-14/h3-12,19H,1-2H3;3*3-12H,1-2H3;3-10H,1-2H3,(H,17,18,19);3-10H,1-2H3
InChIKeyMDDVVUKJORBVLF-UHFFFAOYSA-N
XLogP28.07
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001520.09
LogP ≤ 528.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160648396?
The IUPAC name of CID 160648396 (CID 160648396) is not available.
What is the SMILES notation for CID 160648396?
The canonical SMILES for CID 160648396 is Cc1ccc(-c2ccc(-c3ccc(C)cc3)[nH]2)cc1.Cc1ccc(-c2ccc(-c3ccc(C)cc3)o2)cc1.Cc1ccc(-c2ccc(-c3ccc(C)cc3)s2)cc1.Cc1ccc(-c2n[nH]c(-c3ccc(C)cc3)n2)cc1.Cc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1.Cc1ccc(C2=CC=C(c3ccc(C)cc3)[Si]2)cc1.
What is the InChIKey of CID 160648396?
The InChIKey is MDDVVUKJORBVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N.C18H16O.C18H16S.C18H16Si.C16H15N3.C16H14N2O/c4*1-13-3-7-15(8-4-13)17-11-12-18(19-17)16-9-5-14(2)6-10-16;1-11-3-7-13(8-4-11)15-17-16(19-18-15)14-9-5-12(2)6-10-14;1-11-3-7-13(8-4-11)15-17-18-16(19-15)14-9-5-12(2)6-10-14/h3-12,19H,1-2H3;3*3-12H,1-2H3;3-10H,1-2H3,(H,17,18,19);3-10H,1-2H3.
What are the key properties of CID 160648396?
CID 160648396 has a molecular weight of 1520.09 g/mol, XLogP of 28.07, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160648396 is sourced from PubChem (CID 160648396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).