CID 164734023

C57H39N5OPt-2 — CID 164734023

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5cncc(-c7ccccc7)c5-6)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C57H39N5O.Pt/c1-57(2,3)38-29-30-59-54(31-38)62-51-25-12-11-23-46(51)47-28-27-41(33-53(47)62)63-40-18-13-17-39(32-40)60-36-61-55-49(37-15-5-4-6-16-37)34-58-35-50(55)45-22-10-8-20-43(45)42-19-7-9-21-44(42)48-24-14-26-52(60)56(48)61;/h4-31,34-35H,1-3H3;/q-2;
InChIKeyPXLYUUPGOQSDOI-UHFFFAOYSA-N
MW1005.05 g/mol
LogP13.26
Rot. Bonds5

About CID 164734023

CID 164734023 (PubChem CID 164734023) has the molecular formula C57H39N5OPt-2 and a molecular weight of 1005.05 g/mol.

Molecular Properties

Compound NameCID 164734023
PubChem CID164734023
Molecular FormulaC57H39N5OPt-2
Molecular Weight1005.05 g/mol
Exact Mass1004.28
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5cncc(-c7ccccc7)c5-6)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C57H39N5O.Pt/c1-57(2,3)38-29-30-59-54(31-38)62-51-25-12-11-23-46(51)47-28-27-41(33-53(47)62)63-40-18-13-17-39(32-40)60-36-61-55-49(37-15-5-4-6-16-37)34-58-35-50(55)45-22-10-8-20-43(45)42-19-7-9-21-44(42)48-24-14-26-52(60)56(48)61;/h4-31,34-35H,1-3H3;/q-2;
InChIKeyPXLYUUPGOQSDOI-UHFFFAOYSA-N
XLogP13.26
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.05
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 164734067
CID 164734067
CID 164734020
CID 164734020
CID 171048351
CID 171048351
CID 164734004
CID 164734004
2-[3-[3-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)-4-pyridinyl]-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 162468750
9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]-4H-pyridin-4-id-3-yl]oxy]-1H-carbazol-1-ide;platinum
CID 171765554
CID 171047857
CID 171047857
2-[3-[3-[2,6-bis(3,5-diphenylphenyl)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 154594888
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 171428247
CID 171428247
CID 168782405
CID 168782405
CID 164734024
CID 164734024

Frequently Asked Questions

What is the IUPAC name of CID 164734023?
The IUPAC name of CID 164734023 (CID 164734023) is not available.
What is the SMILES notation for CID 164734023?
The canonical SMILES for CID 164734023 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5cncc(-c7ccccc7)c5-6)ccc4)ccc3c3ccccc32)c1.[Pt].
What is the InChIKey of CID 164734023?
The InChIKey is PXLYUUPGOQSDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N5O.Pt/c1-57(2,3)38-29-30-59-54(31-38)62-51-25-12-11-23-46(51)47-28-27-41(33-53(47)62)63-40-18-13-17-39(32-40)60-36-61-55-49(37-15-5-4-6-16-37)34-58-35-50(55)45-22-10-8-20-43(45)42-19-7-9-21-44(42)48-24-14-26-52(60)56(48)61;/h4-31,34-35H,1-3H3;/q-2;.
What are the key properties of CID 164734023?
CID 164734023 has a molecular weight of 1005.05 g/mol, XLogP of 13.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164734023 is sourced from PubChem (CID 164734023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).