CID 176844642

C56H34N6OPt-2 — CID 176844642

IUPAC—
SMILES[Pt].[c-]1c(Oc2[c-]c3c(cc2)c2c4c5ccccc5n(-c5ccccc5)c4c4c5ccccc5n(-c5ccccc5)c4c2n3-c2ccccn2)cccc1-[n+]1[c-]n(-c2ccccc2)cc1
InChIInChI=1S/C56H34N6O.Pt/c1-4-17-38(18-5-1)58-33-34-59(37-58)41-23-16-24-42(35-41)63-43-30-31-46-49(36-43)62(50-29-14-15-32-57-50)55-52(46)51-44-25-10-12-27-47(44)60(39-19-6-2-7-20-39)54(51)53-45-26-11-13-28-48(45)61(56(53)55)40-21-8-3-9-22-40;/h1-34H;/q-2;
InChIKeyUDZKASLRWFEBFB-UHFFFAOYSA-N
MW1002.01 g/mol
LogP12.63
Rot. Bonds7

About CID 176844642

CID 176844642 (PubChem CID 176844642) has the molecular formula C56H34N6OPt-2 and a molecular weight of 1002.01 g/mol.

Molecular Properties

Compound NameCID 176844642
PubChem CID176844642
Molecular FormulaC56H34N6OPt-2
Molecular Weight1002.01 g/mol
Exact Mass1001.25
IUPAC Name—
SMILES[Pt].[c-]1c(Oc2[c-]c3c(cc2)c2c4c5ccccc5n(-c5ccccc5)c4c4c5ccccc5n(-c5ccccc5)c4c2n3-c2ccccn2)cccc1-[n+]1[c-]n(-c2ccccc2)cc1
InChIInChI=1S/C56H34N6O.Pt/c1-4-17-38(18-5-1)58-33-34-59(37-58)41-23-16-24-42(35-41)63-43-30-31-46-49(36-43)62(50-29-14-15-32-57-50)55-52(46)51-44-25-10-12-27-47(44)60(39-19-6-2-7-20-39)54(51)53-45-26-11-13-28-48(45)61(56(53)55)40-21-8-3-9-22-40;/h1-34H;/q-2;
InChIKeyUDZKASLRWFEBFB-UHFFFAOYSA-N
XLogP12.63
TPSA45.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.01
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

CID 176844906
CID 176844906
CID 176844597
CID 176844597
CID 176844829
CID 176844829
CID 176844855
CID 176844855
CID 176844620
CID 176844620
2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum
CID 168784515
CID 176844702
CID 176844702
9-methyl-18-phenyl-24-[3-(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-21-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 176844631
CID 176844593
CID 176844593
CID 176844634
CID 176844634
6-[3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-18,27-diphenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene
CID 176844842
15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-18-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene
CID 176844596

Frequently Asked Questions

What is the IUPAC name of CID 176844642?
The IUPAC name of CID 176844642 (CID 176844642) is not available.
What is the SMILES notation for CID 176844642?
The canonical SMILES for CID 176844642 is [Pt].[c-]1c(Oc2[c-]c3c(cc2)c2c4c5ccccc5n(-c5ccccc5)c4c4c5ccccc5n(-c5ccccc5)c4c2n3-c2ccccn2)cccc1-[n+]1[c-]n(-c2ccccc2)cc1.
What is the InChIKey of CID 176844642?
The InChIKey is UDZKASLRWFEBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N6O.Pt/c1-4-17-38(18-5-1)58-33-34-59(37-58)41-23-16-24-42(35-41)63-43-30-31-46-49(36-43)62(50-29-14-15-32-57-50)55-52(46)51-44-25-10-12-27-47(44)60(39-19-6-2-7-20-39)54(51)53-45-26-11-13-28-48(45)61(56(53)55)40-21-8-3-9-22-40;/h1-34H;/q-2;.
What are the key properties of CID 176844642?
CID 176844642 has a molecular weight of 1002.01 g/mol, XLogP of 12.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176844642 is sourced from PubChem (CID 176844642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).