CID 168996014

C38H41F2IN6NiO3S- — CID 168996014

IUPAC—

SMILESCOC1CN(C(=O)C23CC4CC2C(CN(c2nc(O[C@@H](C)[C@@H]5CCCN5C)nc5c(F)c(-c6ccc(F)c7sc(N)c(C#[Ni])c67)c([IH-])cc25)C4)C3)C1

InChIInChI=1S/C38H40F2IN6O3S.Ni/c1-18-29-23(7-8-26(39)33(29)51-34(18)42)30-27(41)11-24-32(31(30)40)43-37(50-19(2)28-6-5-9-45(28)3)44-35(24)46-14-20-10-25-21(15-46)13-38(25,12-20)36(48)47-16-22(17-47)49-4;/h7-8,11,19-22,25,28H,5-6,9-10,12-17,42H2,2-4H3;/q-1;/t19-,20?,21?,25?,28-,38?;/m0./s1

InChIKeyLFDIUFDRMQRMNH-PDADAUOSSA-N

MW885.44 g/mol

LogP2.25

Rot. Bonds7

About CID 168996014

CID 168996014 (PubChem CID 168996014) has the molecular formula C38H41F2IN6NiO3S- and a molecular weight of 885.44 g/mol.

Molecular Properties

Compound Name	CID 168996014
PubChem CID	168996014
Molecular Formula	C38H41F2IN6NiO3S-
Molecular Weight	885.44 g/mol
Exact Mass	884.13
IUPAC Name	—
SMILES	COC1CN(C(=O)C23CC4CC2C(CN(c2nc(O[C@@H](C)[C@@H]5CCCN5C)nc5c(F)c(-c6ccc(F)c7sc(N)c(C#[Ni])c67)c([IH-])cc25)C4)C3)C1
InChI	InChI=1S/C38H40F2IN6O3S.Ni/c1-18-29-23(7-8-26(39)33(29)51-34(18)42)30-27(41)11-24-32(31(30)40)43-37(50-19(2)28-6-5-9-45(28)3)44-35(24)46-14-20-10-25-21(15-46)13-38(25,12-20)36(48)47-16-22(17-47)49-4;/h7-8,11,19-22,25,28H,5-6,9-10,12-17,42H2,2-4H3;/q-1;/t19-,20?,21?,25?,28-,38?;/m0./s1
InChIKey	LFDIUFDRMQRMNH-PDADAUOSSA-N
XLogP	2.25
TPSA	97.05 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	885.44
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 168996014?

The IUPAC name of CID 168996014 (CID 168996014) is not available.

What is the SMILES notation for CID 168996014?

The canonical SMILES for CID 168996014 is COC1CN(C(=O)C23CC4CC2C(CN(c2nc(O[C@@H](C)[C@@H]5CCCN5C)nc5c(F)c(-c6ccc(F)c7sc(N)c(C#[Ni])c67)c([IH-])cc25)C4)C3)C1.

What is the InChIKey of CID 168996014?

The InChIKey is LFDIUFDRMQRMNH-PDADAUOSSA-N. The full InChI is InChI=1S/C38H40F2IN6O3S.Ni/c1-18-29-23(7-8-26(39)33(29)51-34(18)42)30-27(41)11-24-32(31(30)40)43-37(50-19(2)28-6-5-9-45(28)3)44-35(24)46-14-20-10-25-21(15-46)13-38(25,12-20)36(48)47-16-22(17-47)49-4;/h7-8,11,19-22,25,28H,5-6,9-10,12-17,42H2,2-4H3;/q-1;/t19-,20?,21?,25?,28-,38?;/m0./s1.

What are the key properties of CID 168996014?

CID 168996014 has a molecular weight of 885.44 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 168996014 is sourced from PubChem (CID 168996014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).