CID 59398931

C37H45N3Pt — CID 59398931

IUPAC—
SMILESCCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[cH-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[Pt+2]
InChIInChI=1S/C37H45N3.Pt/c1-9-24-22-17-23(25(24)10-2)19-33-27(12-4)29(14-6)35(39-33)21-37-31(16-8)30(15-7)36(40-37)20-34-28(13-5)26(11-3)32(18-22)38-34;/h17-21H,9-16H2,1-8H3;/q-2;+2/b22-18+,23-19+,32-18-,33-19-,34-20-,35-21-,36-20-,37-21-;
InChIKeyYFGUNUWXCJLSIE-YIZIMHDZSA-N
MW726.87 g/mol
LogP10.04
Rot. Bonds8

About CID 59398931

CID 59398931 (PubChem CID 59398931) has the molecular formula C37H45N3Pt and a molecular weight of 726.87 g/mol.

Molecular Properties

Compound NameCID 59398931
PubChem CID59398931
Molecular FormulaC37H45N3Pt
Molecular Weight726.87 g/mol
Exact Mass726.33
IUPAC Name—
SMILESCCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[cH-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[Pt+2]
InChIInChI=1S/C37H45N3.Pt/c1-9-24-22-17-23(25(24)10-2)19-33-27(12-4)29(14-6)35(39-33)21-37-31(16-8)30(15-7)36(40-37)20-34-28(13-5)26(11-3)32(18-22)38-34;/h17-21H,9-16H2,1-8H3;/q-2;+2/b22-18+,23-19+,32-18-,33-19-,34-20-,35-21-,36-20-,37-21-;
InChIKeyYFGUNUWXCJLSIE-YIZIMHDZSA-N
XLogP10.04
TPSA39.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.87
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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bis(chlororuthenium(2+));bis(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide);hydrate
CID 50921461
2,3,7,8,12,13-hexaethyl-17,18-diethynylporphyrin-22,24-diide;platinum(2+)
CID 58084661
2,3,7,8,12,13,17,18-octaethyl-21-methylporphyrin-21-ium-22,24-diide;platinum(2+)
CID 58666241
3-methylbutane-1-thiolate;nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+)
CID 134928607
N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diid-5-yl)methanamine;nickel(2+)
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zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide-5-carbaldehyde
CID 11966598
copper 2,18-diethyl-3,7,8,12,13,17-hexamethylporphyrin-22,24-diide
CID 10625564
butane;bis(3-butyl-1,2-dihydroimidazol-2-ide);iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide
CID 158061892
iron(2+);4,5,9,10,14,15,19,20-octaethyl-2-oxa-21,22,23-triaza-24-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11(23),12,14,16(22),17,19-undecaene;bis(pyridine);chloride
CID 15973454
iron(2+);4,5,9,10,14,15,19,20-octaethyl-2-oxa-21,22,23-triaza-24-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11(23),12,14,16(22),17,19-undecaene;bis(pyridine)
CID 3081605

Frequently Asked Questions

What is the IUPAC name of CID 59398931?
The IUPAC name of CID 59398931 (CID 59398931) is not available.
What is the SMILES notation for CID 59398931?
The canonical SMILES for CID 59398931 is CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[cH-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[Pt+2].
What is the InChIKey of CID 59398931?
The InChIKey is YFGUNUWXCJLSIE-YIZIMHDZSA-N. The full InChI is InChI=1S/C37H45N3.Pt/c1-9-24-22-17-23(25(24)10-2)19-33-27(12-4)29(14-6)35(39-33)21-37-31(16-8)30(15-7)36(40-37)20-34-28(13-5)26(11-3)32(18-22)38-34;/h17-21H,9-16H2,1-8H3;/q-2;+2/b22-18+,23-19+,32-18-,33-19-,34-20-,35-21-,36-20-,37-21-;.
What are the key properties of CID 59398931?
CID 59398931 has a molecular weight of 726.87 g/mol, XLogP of 10.04, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59398931 is sourced from PubChem (CID 59398931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).