CID 54756530

C32H43Cl2N3Pd — CID 54756530

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)CC1.Cl[Pd]Cl.c1ccncc1
InChIInChI=1S/C27H38N2.C5H5N.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;1-2-4-6-5-3-1;;;/h9-14,18-21H,15-16H2,1-8H3;1-5H;2*1H;/q;;;;+2/p-2
InChIKeyBFZHNHNTTGKLDW-UHFFFAOYSA-L
MW647.04 g/mol
LogP9.96
Rot. Bonds6

About CID 54756530

CID 54756530 (PubChem CID 54756530) has the molecular formula C32H43Cl2N3Pd and a molecular weight of 647.04 g/mol.

Molecular Properties

Compound NameCID 54756530
PubChem CID54756530
Molecular FormulaC32H43Cl2N3Pd
Molecular Weight647.04 g/mol
Exact Mass645.19
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)CC1.Cl[Pd]Cl.c1ccncc1
InChIInChI=1S/C27H38N2.C5H5N.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;1-2-4-6-5-3-1;;;/h9-14,18-21H,15-16H2,1-8H3;1-5H;2*1H;/q;;;;+2/p-2
InChIKeyBFZHNHNTTGKLDW-UHFFFAOYSA-L
XLogP9.96
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.04
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 54756530?
The IUPAC name of CID 54756530 (CID 54756530) is not available.
What is the SMILES notation for CID 54756530?
The canonical SMILES for CID 54756530 is CC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)CC1.Cl[Pd]Cl.c1ccncc1.
What is the InChIKey of CID 54756530?
The InChIKey is BFZHNHNTTGKLDW-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H38N2.C5H5N.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;1-2-4-6-5-3-1;;;/h9-14,18-21H,15-16H2,1-8H3;1-5H;2*1H;/q;;;;+2/p-2.
What are the key properties of CID 54756530?
CID 54756530 has a molecular weight of 647.04 g/mol, XLogP of 9.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54756530 is sourced from PubChem (CID 54756530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).