CID 172504658

C54H38N4OPd-2 — CID 172504658

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4cccc6c4n5-c4ncccc4C64CCCCC4)ccc3)c3ccccc32)c([2H])c1[2H].[Pd]
InChIInChI=1S/C54H38N4O.Pd/c1-4-16-37(17-5-1)42-22-13-23-43(38-18-6-2-7-19-38)51(42)57-36-56(48-27-8-9-28-49(48)57)39-20-12-21-40(34-39)59-41-29-30-44-45-24-14-25-46-52(45)58(50(44)35-41)53-47(26-15-33-55-53)54(46)31-10-3-11-32-54;/h1-2,4-9,12-30,33H,3,10-11,31-32H2;/q-2;/i1D,2D,4D,5D,6D,7D,16D,17D,18D,19D;
InChIKeyGXPTXZOQQYAXTE-JTYBUIEKSA-N
MW875.41 g/mol
LogP12.49
Rot. Bonds6

About CID 172504658

CID 172504658 (PubChem CID 172504658) has the molecular formula C54H38N4OPd-2 and a molecular weight of 875.41 g/mol.

Molecular Properties

Compound NameCID 172504658
PubChem CID172504658
Molecular FormulaC54H38N4OPd-2
Molecular Weight875.41 g/mol
Exact Mass874.27
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4cccc6c4n5-c4ncccc4C64CCCCC4)ccc3)c3ccccc32)c([2H])c1[2H].[Pd]
InChIInChI=1S/C54H38N4O.Pd/c1-4-16-37(17-5-1)42-22-13-23-43(38-18-6-2-7-19-38)51(42)57-36-56(48-27-8-9-28-49(48)57)39-20-12-21-40(34-39)59-41-29-30-44-45-24-14-25-46-52(45)58(50(44)35-41)53-47(26-15-33-55-53)54(46)31-10-3-11-32-54;/h1-2,4-9,12-30,33H,3,10-11,31-32H2;/q-2;/i1D,2D,4D,5D,6D,7D,16D,17D,18D,19D;
InChIKeyGXPTXZOQQYAXTE-JTYBUIEKSA-N
XLogP12.49
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.41
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[3-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 176754198
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(1-tert-butylcyclohexyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 167379304
9-[6-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-id-9-yl]-3-pyridinyl]pyrido[2,3-b]indole;platinum
CID 176797868
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-chloro-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 177119285
9-[4-(azetidin-1-yl)-2-pyridinyl]-2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 166053020
8-[2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-id-9-yl]-4-pyridinyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;platinum
CID 176798016
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-3-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 176754217
9-[2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-id-9-yl]-4-pyridinyl]pyrido[2,3-b]indole;platinum
CID 176797944
9-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-11-(4-tert-butyl-2-pyridinyl)-1,1,4,4-tetramethyl-3,10-dihydro-2H-benzo[a]carbazol-10-ide;platinum
CID 171731766
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(3,4,6-trimethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 176754240
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(5,5,6,6,7,7-hexadeuteriocyclopenta[c]pyridin-3-yl)-1H-carbazol-1-ide;platinum
CID 171731651
[2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-id-9-yl]-4-pyridinyl]-triphenylgermane;platinum
CID 170521614

Frequently Asked Questions

What is the IUPAC name of CID 172504658?
The IUPAC name of CID 172504658 (CID 172504658) is not available.
What is the SMILES notation for CID 172504658?
The canonical SMILES for CID 172504658 is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4cccc6c4n5-c4ncccc4C64CCCCC4)ccc3)c3ccccc32)c([2H])c1[2H].[Pd].
What is the InChIKey of CID 172504658?
The InChIKey is GXPTXZOQQYAXTE-JTYBUIEKSA-N. The full InChI is InChI=1S/C54H38N4O.Pd/c1-4-16-37(17-5-1)42-22-13-23-43(38-18-6-2-7-19-38)51(42)57-36-56(48-27-8-9-28-49(48)57)39-20-12-21-40(34-39)59-41-29-30-44-45-24-14-25-46-52(45)58(50(44)35-41)53-47(26-15-33-55-53)54(46)31-10-3-11-32-54;/h1-2,4-9,12-30,33H,3,10-11,31-32H2;/q-2;/i1D,2D,4D,5D,6D,7D,16D,17D,18D,19D;.
What are the key properties of CID 172504658?
CID 172504658 has a molecular weight of 875.41 g/mol, XLogP of 12.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172504658 is sourced from PubChem (CID 172504658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).