CID 176844829

C72H44N6OPt-2 — CID 176844829

IUPAC—
SMILES[Pt].[c-]1c(Oc2[c-]c3c(cc2)c2c(c4c5ccccc5n(-c5ccccc5)c4c4c5ccccc5n(-c5ccccc5)c24)n3-c2ccccn2)cccc1-[n+]1[c-]n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc21
InChIInChI=1S/C72H44N6O.Pt/c1-5-23-48(24-6-1)55-35-22-36-56(49-25-7-2-8-26-49)69(55)75-47-74(62-39-17-18-40-63(62)75)52-31-21-32-53(45-52)79-54-42-43-59-64(46-54)78(65-41-19-20-44-73-65)72-67-58-34-14-16-38-61(58)76(50-27-9-3-10-28-50)70(67)66-57-33-13-15-37-60(57)77(71(66)68(59)72)51-29-11-4-12-30-51;/h1-44H;/q-2;
InChIKeyWDHWDIHVMSZJSI-UHFFFAOYSA-N
MW1204.26 g/mol
LogP17.12
Rot. Bonds9

About CID 176844829

CID 176844829 (PubChem CID 176844829) has the molecular formula C72H44N6OPt-2 and a molecular weight of 1204.26 g/mol.

Molecular Properties

Compound NameCID 176844829
PubChem CID176844829
Molecular FormulaC72H44N6OPt-2
Molecular Weight1204.26 g/mol
Exact Mass1203.32
IUPAC Name—
SMILES[Pt].[c-]1c(Oc2[c-]c3c(cc2)c2c(c4c5ccccc5n(-c5ccccc5)c4c4c5ccccc5n(-c5ccccc5)c24)n3-c2ccccn2)cccc1-[n+]1[c-]n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc21
InChIInChI=1S/C72H44N6O.Pt/c1-5-23-48(24-6-1)55-35-22-36-56(49-25-7-2-8-26-49)69(55)75-47-74(62-39-17-18-40-63(62)75)52-31-21-32-53(45-52)79-54-42-43-59-64(46-54)78(65-41-19-20-44-73-65)72-67-58-34-14-16-38-61(58)76(50-27-9-3-10-28-50)70(67)66-57-33-13-15-37-60(57)77(71(66)68(59)72)51-29-11-4-12-30-51;/h1-44H;/q-2;
InChIKeyWDHWDIHVMSZJSI-UHFFFAOYSA-N
XLogP17.12
TPSA45.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001204.26
LogP ≤ 517.12
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 176844593
CID 176844593
CID 176844634
CID 176844634
CID 176844597
CID 176844597
6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18,21-diphenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
CID 176844699
CID 176844642
CID 176844642
CID 176844855
CID 176844855
6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18-methyl-21-phenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
CID 176844804
CID 176844906
CID 176844906
CID 176844702
CID 176844702
CID 176844620
CID 176844620
4-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)-2-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-3-ide-1-carbonitrile;platinum
CID 162465198
16-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-id-9-yl]-2,17,26-triazanonacyclo[24.10.1.12,9.03,8.014,19.020,25.027,32.033,37.013,38]octatriaconta-1(36),3,5,7,9(38),10,12,14,16,18,20,22,24,27,29,31,33(37),34-octadecaene;platinum
CID 168811617

Frequently Asked Questions

What is the IUPAC name of CID 176844829?
The IUPAC name of CID 176844829 (CID 176844829) is not available.
What is the SMILES notation for CID 176844829?
The canonical SMILES for CID 176844829 is [Pt].[c-]1c(Oc2[c-]c3c(cc2)c2c(c4c5ccccc5n(-c5ccccc5)c4c4c5ccccc5n(-c5ccccc5)c24)n3-c2ccccn2)cccc1-[n+]1[c-]n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc21.
What is the InChIKey of CID 176844829?
The InChIKey is WDHWDIHVMSZJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H44N6O.Pt/c1-5-23-48(24-6-1)55-35-22-36-56(49-25-7-2-8-26-49)69(55)75-47-74(62-39-17-18-40-63(62)75)52-31-21-32-53(45-52)79-54-42-43-59-64(46-54)78(65-41-19-20-44-73-65)72-67-58-34-14-16-38-61(58)76(50-27-9-3-10-28-50)70(67)66-57-33-13-15-37-60(57)77(71(66)68(59)72)51-29-11-4-12-30-51;/h1-44H;/q-2;.
What are the key properties of CID 176844829?
CID 176844829 has a molecular weight of 1204.26 g/mol, XLogP of 17.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176844829 is sourced from PubChem (CID 176844829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).