CID 156879113

C29H28FN2Pb — CID 156879113

IUPAC—
SMILESC=C(C)c1ccc(-c2c(C3(C)CNC3)n(-c3ccc(F)cc3)c3cccc(CC[Pb])c23)cc1
InChIInChI=1S/C29H28FN2.Pb/c1-5-20-7-6-8-25-26(20)27(22-11-9-21(10-12-22)19(2)3)28(29(4)17-31-18-29)32(25)24-15-13-23(30)14-16-24;/h6-16,31H,1-2,5,17-18H2,3-4H3;
InChIKeyLTCONBJRLOQFIM-UHFFFAOYSA-N
MW630.76 g/mol
LogP6.46
Rot. Bonds6

About CID 156879113

CID 156879113 (PubChem CID 156879113) has the molecular formula C29H28FN2Pb and a molecular weight of 630.76 g/mol.

Molecular Properties

Compound NameCID 156879113
PubChem CID156879113
Molecular FormulaC29H28FN2Pb
Molecular Weight630.76 g/mol
Exact Mass631.20
IUPAC Name—
SMILESC=C(C)c1ccc(-c2c(C3(C)CNC3)n(-c3ccc(F)cc3)c3cccc(CC[Pb])c23)cc1
InChIInChI=1S/C29H28FN2.Pb/c1-5-20-7-6-8-25-26(20)27(22-11-9-21(10-12-22)19(2)3)28(29(4)17-31-18-29)32(25)24-15-13-23(30)14-16-24;/h6-16,31H,1-2,5,17-18H2,3-4H3;
InChIKeyLTCONBJRLOQFIM-UHFFFAOYSA-N
XLogP6.46
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.76
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of CID 156879113?
The IUPAC name of CID 156879113 (CID 156879113) is not available.
What is the SMILES notation for CID 156879113?
The canonical SMILES for CID 156879113 is C=C(C)c1ccc(-c2c(C3(C)CNC3)n(-c3ccc(F)cc3)c3cccc(CC[Pb])c23)cc1.
What is the InChIKey of CID 156879113?
The InChIKey is LTCONBJRLOQFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN2.Pb/c1-5-20-7-6-8-25-26(20)27(22-11-9-21(10-12-22)19(2)3)28(29(4)17-31-18-29)32(25)24-15-13-23(30)14-16-24;/h6-16,31H,1-2,5,17-18H2,3-4H3;.
What are the key properties of CID 156879113?
CID 156879113 has a molecular weight of 630.76 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156879113 is sourced from PubChem (CID 156879113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).