CID 164734020

C46H32N4OPt-2 — CID 164734020

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-6)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C46H32N4O.Pt/c1-46(2,3)30-24-25-47-44(26-30)50-41-20-9-7-17-37(41)38-23-22-33(28-43(38)50)51-32-13-10-12-31(27-32)48-29-49-40-19-8-6-16-36(40)34-14-4-5-15-35(34)39-18-11-21-42(48)45(39)49;/h4-26H,1-3H3;/q-2;
InChIKeyNGMFUTMLRUKDLN-UHFFFAOYSA-N
MW851.87 g/mol
LogP10.53
Rot. Bonds4

About CID 164734020

CID 164734020 (PubChem CID 164734020) has the molecular formula C46H32N4OPt-2 and a molecular weight of 851.87 g/mol.

Molecular Properties

Compound NameCID 164734020
PubChem CID164734020
Molecular FormulaC46H32N4OPt-2
Molecular Weight851.87 g/mol
Exact Mass851.22
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-6)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C46H32N4O.Pt/c1-46(2,3)30-24-25-47-44(26-30)50-41-20-9-7-17-37(41)38-23-22-33(28-43(38)50)51-32-13-10-12-31(27-32)48-29-49-40-19-8-6-16-36(40)34-14-4-5-15-35(34)39-18-11-21-42(48)45(39)49;/h4-26H,1-3H3;/q-2;
InChIKeyNGMFUTMLRUKDLN-UHFFFAOYSA-N
XLogP10.53
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.87
LogP ≤ 510.53
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

CID 171731710
CID 171731710
CID 168782278
CID 168782278
CID 164734067
CID 164734067
CID 177303523
CID 177303523
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[2-[2-(trideuteriomethyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176585808
CID 164734023
CID 164734023
CID 171048351
CID 171048351
CID 177303405
CID 177303405
CID 164733814
CID 164733814
CID 171428247
CID 171428247
2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 171426542
CID 168782311
CID 168782311

Frequently Asked Questions

What is the IUPAC name of CID 164734020?
The IUPAC name of CID 164734020 (CID 164734020) is not available.
What is the SMILES notation for CID 164734020?
The canonical SMILES for CID 164734020 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-6)ccc4)ccc3c3ccccc32)c1.[Pt].
What is the InChIKey of CID 164734020?
The InChIKey is NGMFUTMLRUKDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4O.Pt/c1-46(2,3)30-24-25-47-44(26-30)50-41-20-9-7-17-37(41)38-23-22-33(28-43(38)50)51-32-13-10-12-31(27-32)48-29-49-40-19-8-6-16-36(40)34-14-4-5-15-35(34)39-18-11-21-42(48)45(39)49;/h4-26H,1-3H3;/q-2;.
What are the key properties of CID 164734020?
CID 164734020 has a molecular weight of 851.87 g/mol, XLogP of 10.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164734020 is sourced from PubChem (CID 164734020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).