CID 153428904

C51H35N3Pt — CID 153428904

IUPAC—
SMILESCC(C)(C)c1cc(-c2nccc3ccccc23)[c-]c(C2(c3[c-]c4c(cc3)c3ccccc3n3c5ccccc5nc43)c3ccccc3-c3ccccc32)c1.[Pt+2]
InChIInChI=1S/C51H35N3.Pt/c1-50(2,3)35-28-33(48-37-15-5-4-14-32(37)26-27-52-48)29-36(30-35)51(43-19-9-6-16-39(43)40-17-7-10-20-44(40)51)34-24-25-38-41-18-8-12-22-46(41)54-47-23-13-11-21-45(47)53-49(54)42(38)31-34;/h4-28,30H,1-3H3;/q-2;+2
InChIKeyIIWXUBONZOFEOF-UHFFFAOYSA-N
MW884.94 g/mol
LogP12.27
Rot. Bonds3

About CID 153428904

CID 153428904 (PubChem CID 153428904) has the molecular formula C51H35N3Pt and a molecular weight of 884.94 g/mol.

Molecular Properties

Compound NameCID 153428904
PubChem CID153428904
Molecular FormulaC51H35N3Pt
Molecular Weight884.94 g/mol
Exact Mass884.25
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2nccc3ccccc23)[c-]c(C2(c3[c-]c4c(cc3)c3ccccc3n3c5ccccc5nc43)c3ccccc3-c3ccccc32)c1.[Pt+2]
InChIInChI=1S/C51H35N3.Pt/c1-50(2,3)35-28-33(48-37-15-5-4-14-32(37)26-27-52-48)29-36(30-35)51(43-19-9-6-16-39(43)40-17-7-10-20-44(40)51)34-24-25-38-41-18-8-12-22-46(41)54-47-23-13-11-21-45(47)53-49(54)42(38)31-34;/h4-28,30H,1-3H3;/q-2;+2
InChIKeyIIWXUBONZOFEOF-UHFFFAOYSA-N
XLogP12.27
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.94
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 153429010
CID 153429010
CID 160709775
CID 160709775
CID 158958109
CID 158958109
3-[3-tert-butyl-5-[9-[4-(4-tert-butyl-2-pyridinyl)-3H-naphthalen-3-id-2-yl]fluoren-9-yl]benzene-6-id-1-yl]isoquinoline;platinum(2+)
CID 153428761
2-[3-[9-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]fluoren-9-yl]benzene-2-id-1-yl]-1-methylbenzimidazole;platinum(2+)
CID 153429132
CID 159192079
CID 159192079
4-tert-butyl-2-[3-[9-(4-pyridin-2-yl-3H-naphthalen-3-id-2-yl)fluoren-9-yl]-2H-naphthalen-2-id-1-yl]pyridine;platinum(2+)
CID 153428898
5-(4-tert-butyl-2-pyridinyl)-7-[9-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]fluoren-9-yl]-6H-quinolin-6-ide;platinum(2+)
CID 153428747
[1-[3-tert-butyl-5-[9-[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-6-id-1-yl]-5,6-dimethyl-3-phenylbenzimidazol-2-ylidene]platinum
CID 176871147
CID 154611166
CID 154611166
4-tert-butyl-2-[3-[9-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]fluoren-9-yl]-2H-naphthalen-2-id-1-yl]pyridine;7-[9-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]fluoren-9-yl]-5-pyridin-2-yl-6H-quinolin-6-ide;5-(4-tert-butyl-2-pyridinyl)-7-[9-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]fluoren-9-yl]-6H-quinolin-6-ide;8-(4-tert-butyl-2-pyridinyl)-6-[9-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]fluoren-9-yl]-7H-quinolin-7-ide;tetrakis(platinum(2+))
CID 158150706
1-[3-tert-butyl-5-[9-[3-(4-tert-butyl-2-pyridinyl)phenyl]fluoren-9-yl]phenyl]isoquinoline
CID 153428819

Frequently Asked Questions

What is the IUPAC name of CID 153428904?
The IUPAC name of CID 153428904 (CID 153428904) is not available.
What is the SMILES notation for CID 153428904?
The canonical SMILES for CID 153428904 is CC(C)(C)c1cc(-c2nccc3ccccc23)[c-]c(C2(c3[c-]c4c(cc3)c3ccccc3n3c5ccccc5nc43)c3ccccc3-c3ccccc32)c1.[Pt+2].
What is the InChIKey of CID 153428904?
The InChIKey is IIWXUBONZOFEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N3.Pt/c1-50(2,3)35-28-33(48-37-15-5-4-14-32(37)26-27-52-48)29-36(30-35)51(43-19-9-6-16-39(43)40-17-7-10-20-44(40)51)34-24-25-38-41-18-8-12-22-46(41)54-47-23-13-11-21-45(47)53-49(54)42(38)31-34;/h4-28,30H,1-3H3;/q-2;+2.
What are the key properties of CID 153428904?
CID 153428904 has a molecular weight of 884.94 g/mol, XLogP of 12.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153428904 is sourced from PubChem (CID 153428904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).