CID 139188613

C45H30F6N5NiPS — CID 139188613

IUPAC—
SMILESCc1ccc(/C2=c3\cc/c([n-]3)=C(\c3ccccc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)-c3[s+]c4cccc[n+]4c4cc2[n-]c34)cc1.F[P-](F)(F)(F)(F)F.[Ni+2]
InChIInChI=1S/C45H30N5S.F6P.Ni/c1-27-11-15-30(16-12-27)42-34-20-19-32(46-34)41(29-8-4-3-5-9-29)33-21-22-36(47-33)43(31-17-13-28(2)14-18-31)38-26-39-44(49-38)45(37-24-23-35(42)48-37)51-40-10-6-7-25-50(39)40;1-7(2,3,4,5)6;/h3-26H,1-2H3;;/q2*-1;+2/b41-33-,43-36-;;
InChIKeyBOMRLVWNGIRHFL-GIIKXRBGSA-N
MW876.49 g/mol
LogP10.24
Rot. Bonds3

About CID 139188613

CID 139188613 (PubChem CID 139188613) has the molecular formula C45H30F6N5NiPS and a molecular weight of 876.49 g/mol.

Molecular Properties

Compound NameCID 139188613
PubChem CID139188613
Molecular FormulaC45H30F6N5NiPS
Molecular Weight876.49 g/mol
Exact Mass875.12
IUPAC Name—
SMILESCc1ccc(/C2=c3\cc/c([n-]3)=C(\c3ccccc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)-c3[s+]c4cccc[n+]4c4cc2[n-]c34)cc1.F[P-](F)(F)(F)(F)F.[Ni+2]
InChIInChI=1S/C45H30N5S.F6P.Ni/c1-27-11-15-30(16-12-27)42-34-20-19-32(46-34)41(29-8-4-3-5-9-29)33-21-22-36(47-33)43(31-17-13-28(2)14-18-31)38-26-39-44(49-38)45(37-24-23-35(42)48-37)51-40-10-6-7-25-50(39)40;1-7(2,3,4,5)6;/h3-26H,1-2H3;;/q2*-1;+2/b41-33-,43-36-;;
InChIKeyBOMRLVWNGIRHFL-GIIKXRBGSA-N
XLogP10.24
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.49
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
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4-(4-methylphenyl)-2,6-diphenylthiopyrylium
CID 10836168
CID 142123469
CID 142123469
N-methyl-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline
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4-methyl-1-[1-(4-methylpyridin-1-ium-1-yl)-2,3,4,5-tetraphenyl-1-boranuidacyclopenta-2,4-dien-1-yl]pyridin-1-ium
CID 139180588
ethane;1-methyl-4-phenylbenzene;toluene
CID 157456524
ethane;1-methyl-4-phenylbenzene;toluene
CID 159803578
ethane;methane;1-methyl-4-phenylbenzene
CID 143611995
1-methyl-3-[4-[3-(4-methylphenyl)-5-phenylphenyl]phenyl]-5-phenylbenzene
CID 58892417
1,1'-biphenyl;toluene
CID 18366440

Frequently Asked Questions

What is the IUPAC name of CID 139188613?
The IUPAC name of CID 139188613 (CID 139188613) is not available.
What is the SMILES notation for CID 139188613?
The canonical SMILES for CID 139188613 is Cc1ccc(/C2=c3\cc/c([n-]3)=C(\c3ccccc3)c3ccc([n-]3)[C+](c3ccc(C)cc3)c3ccc([n-]3)-c3[s+]c4cccc[n+]4c4cc2[n-]c34)cc1.F[P-](F)(F)(F)(F)F.[Ni+2].
What is the InChIKey of CID 139188613?
The InChIKey is BOMRLVWNGIRHFL-GIIKXRBGSA-N. The full InChI is InChI=1S/C45H30N5S.F6P.Ni/c1-27-11-15-30(16-12-27)42-34-20-19-32(46-34)41(29-8-4-3-5-9-29)33-21-22-36(47-33)43(31-17-13-28(2)14-18-31)38-26-39-44(49-38)45(37-24-23-35(42)48-37)51-40-10-6-7-25-50(39)40;1-7(2,3,4,5)6;/h3-26H,1-2H3;;/q2*-1;+2/b41-33-,43-36-;;.
What are the key properties of CID 139188613?
CID 139188613 has a molecular weight of 876.49 g/mol, XLogP of 10.24, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139188613 is sourced from PubChem (CID 139188613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).