CID 58568693

C30H20F2N4Pt+2 — CID 58568693

IUPAC—
SMILES[C-]#[N+]c1cc2[c-]c(c1F)CN(C)c1ccccc1-c1[c-]c(c(F)c(C#N)c1)CN(C)c1ccccc1-2.[Pt+4]
InChIInChI=1S/C30H20F2N4.Pt/c1-34-26-15-20-14-23(30(26)32)18-36(3)27-10-6-4-8-24(27)19-12-21(16-33)29(31)22(13-19)17-35(2)28-11-7-5-9-25(20)28;/h4-12,15H,17-18H2,2-3H3;/q-2;+4
InChIKeyDONCNLKXMXZPFL-UHFFFAOYSA-N
MW669.59 g/mol
LogP6.91
Rot. Bonds

About CID 58568693

CID 58568693 (PubChem CID 58568693) has the molecular formula C30H20F2N4Pt+2 and a molecular weight of 669.59 g/mol.

Molecular Properties

Compound NameCID 58568693
PubChem CID58568693
Molecular FormulaC30H20F2N4Pt+2
Molecular Weight669.59 g/mol
Exact Mass669.13
IUPAC Name—
SMILES[C-]#[N+]c1cc2[c-]c(c1F)CN(C)c1ccccc1-c1[c-]c(c(F)c(C#N)c1)CN(C)c1ccccc1-2.[Pt+4]
InChIInChI=1S/C30H20F2N4.Pt/c1-34-26-15-20-14-23(30(26)32)18-36(3)27-10-6-4-8-24(27)19-12-21(16-33)29(31)22(13-19)17-35(2)28-11-7-5-9-25(20)28;/h4-12,15H,17-18H2,2-3H3;/q-2;+4
InChIKeyDONCNLKXMXZPFL-UHFFFAOYSA-N
XLogP6.91
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.59
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile
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2-fluoro-3-isocyano-5-(3-phenyl-N-(3-phenylphenyl)anilino)benzonitrile
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5-(3-cyano-4-fluoro-5-isocyanophenoxy)-2-fluoro-3-isocyanobenzonitrile
CID 140701575
5-(4-ethenylphenyl)-2-fluoro-3-isocyanobenzonitrile
CID 140701433
2-(2-isocyano-5-phenothiazin-10-ylphenyl)-4-phenothiazin-10-ylbenzonitrile
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1,2-diisocyanobenzene;2-methylbenzonitrile;propane
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2,5-bis(23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaen-23-yl)-4-isocyanobenzonitrile
CID 153462054
2-carbazol-9-yl-5-(19,19-dimethyl-11-phenyl-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)-4-isocyanobenzonitrile
CID 153462626
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Frequently Asked Questions

What is the IUPAC name of CID 58568693?
The IUPAC name of CID 58568693 (CID 58568693) is not available.
What is the SMILES notation for CID 58568693?
The canonical SMILES for CID 58568693 is [C-]#[N+]c1cc2[c-]c(c1F)CN(C)c1ccccc1-c1[c-]c(c(F)c(C#N)c1)CN(C)c1ccccc1-2.[Pt+4].
What is the InChIKey of CID 58568693?
The InChIKey is DONCNLKXMXZPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F2N4.Pt/c1-34-26-15-20-14-23(30(26)32)18-36(3)27-10-6-4-8-24(27)19-12-21(16-33)29(31)22(13-19)17-35(2)28-11-7-5-9-25(20)28;/h4-12,15H,17-18H2,2-3H3;/q-2;+4.
What are the key properties of CID 58568693?
CID 58568693 has a molecular weight of 669.59 g/mol, XLogP of 6.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58568693 is sourced from PubChem (CID 58568693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).