CID 139239572

C37H46Cl2N4Pd — CID 139239572

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)C=C1.Cl[Pd]Cl.c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C27H36N2.C10H10N2.2ClH.Pd/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-2-4-10(5-3-1)8-12-7-6-11-9-12;;;/h9-16,18-21H,1-8H3;1-7,9H,8H2;2*1H;/q;;;;+2/p-2
InChIKeyMSUHKMAZCAIASF-UHFFFAOYSA-L
MW724.13 g/mol
LogP11.28
Rot. Bonds8

About CID 139239572

CID 139239572 (PubChem CID 139239572) has the molecular formula C37H46Cl2N4Pd and a molecular weight of 724.13 g/mol.

Molecular Properties

Compound NameCID 139239572
PubChem CID139239572
Molecular FormulaC37H46Cl2N4Pd
Molecular Weight724.13 g/mol
Exact Mass722.21
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)C=C1.Cl[Pd]Cl.c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C27H36N2.C10H10N2.2ClH.Pd/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-2-4-10(5-3-1)8-12-7-6-11-9-12;;;/h9-16,18-21H,1-8H3;1-7,9H,8H2;2*1H;/q;;;;+2/p-2
InChIKeyMSUHKMAZCAIASF-UHFFFAOYSA-L
XLogP11.28
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.13
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 139239572?
The IUPAC name of CID 139239572 (CID 139239572) is not available.
What is the SMILES notation for CID 139239572?
The canonical SMILES for CID 139239572 is CC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)C=C1.Cl[Pd]Cl.c1ccc(Cn2ccnc2)cc1.
What is the InChIKey of CID 139239572?
The InChIKey is MSUHKMAZCAIASF-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H36N2.C10H10N2.2ClH.Pd/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-2-4-10(5-3-1)8-12-7-6-11-9-12;;;/h9-16,18-21H,1-8H3;1-7,9H,8H2;2*1H;/q;;;;+2/p-2.
What are the key properties of CID 139239572?
CID 139239572 has a molecular weight of 724.13 g/mol, XLogP of 11.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139239572 is sourced from PubChem (CID 139239572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).