CID 157102803

C117H96N16ORh4 — CID 157102803

IUPAC—
SMILESCc1cc(-c2ccccc2)cc(C)c1C1=NN(c2[c-]cccc2)[CH-]N1C.Cc1cc(C)n(-c2[c-]cccc2)n1.Cc1cc(C)n(-c2[c-]cccc2)n1.Cc1nn(-c2[c-]cccc2)c(C)c1-c1ccc(-c2ccccc2)cc1.[Rh+2].[Rh+2].[Rh+2].[Rh+2].[c-]1ccccc1-c1ncco1.[c-]1ccccc1-n1cc(-c2ccc(-c3ccccc3)cc2)nn1.[c-]1ccccc1-n1ncc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C23H21N3.C23H19N2.2C20H14N3.2C11H11N2.C9H6NO.4Rh/c1-17-14-20(19-10-6-4-7-11-19)15-18(2)22(17)23-24-26(16-25(23)3)21-12-8-5-9-13-21;1-17-23(18(2)25(24-17)22-11-7-4-8-12-22)21-15-13-20(14-16-21)19-9-5-3-6-10-19;1-3-7-16(8-4-1)17-11-13-18(14-12-17)20-15-23(22-21-20)19-9-5-2-6-10-19;1-3-7-16(8-4-1)17-11-13-18(14-12-17)20-15-21-23(22-20)19-9-5-2-6-10-19;2*1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;1-2-4-8(5-3-1)9-10-6-7-11-9;;;;/h4-12,14-16H,1-3H3;3-11,13-16H,1-2H3;2*1-9,11-15H;2*3-6,8H,1-2H3;1-4,6-7H;;;;/q-2;6*-1;4*+2
InChIKeyKETNOPWCPIVCPU-UHFFFAOYSA-N
MW2153.79 g/mol
LogP26.14
Rot. Bonds15

About CID 157102803

CID 157102803 (PubChem CID 157102803) has the molecular formula C117H96N16ORh4 and a molecular weight of 2153.79 g/mol.

Molecular Properties

Compound NameCID 157102803
PubChem CID157102803
Molecular FormulaC117H96N16ORh4
Molecular Weight2153.79 g/mol
Exact Mass2152.42
IUPAC Name—
SMILESCc1cc(-c2ccccc2)cc(C)c1C1=NN(c2[c-]cccc2)[CH-]N1C.Cc1cc(C)n(-c2[c-]cccc2)n1.Cc1cc(C)n(-c2[c-]cccc2)n1.Cc1nn(-c2[c-]cccc2)c(C)c1-c1ccc(-c2ccccc2)cc1.[Rh+2].[Rh+2].[Rh+2].[Rh+2].[c-]1ccccc1-c1ncco1.[c-]1ccccc1-n1cc(-c2ccc(-c3ccccc3)cc2)nn1.[c-]1ccccc1-n1ncc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C23H21N3.C23H19N2.2C20H14N3.2C11H11N2.C9H6NO.4Rh/c1-17-14-20(19-10-6-4-7-11-19)15-18(2)22(17)23-24-26(16-25(23)3)21-12-8-5-9-13-21;1-17-23(18(2)25(24-17)22-11-7-4-8-12-22)21-15-13-20(14-16-21)19-9-5-3-6-10-19;1-3-7-16(8-4-1)17-11-13-18(14-12-17)20-15-23(22-21-20)19-9-5-2-6-10-19;1-3-7-16(8-4-1)17-11-13-18(14-12-17)20-15-21-23(22-20)19-9-5-2-6-10-19;2*1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;1-2-4-8(5-3-1)9-10-6-7-11-9;;;;/h4-12,14-16H,1-3H3;3-11,13-16H,1-2H3;2*1-9,11-15H;2*3-6,8H,1-2H3;1-4,6-7H;;;;/q-2;6*-1;4*+2
InChIKeyKETNOPWCPIVCPU-UHFFFAOYSA-N
XLogP26.14
TPSA159.75 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002153.79
LogP ≤ 526.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

bis(5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide);7-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide;5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;4-(2,6-dimethylphenyl)-1-phenylpyrazole;1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triaza-3-azoniacyclopenta-2,3-diene;3-[1-(2,6-dimethylphenyl)triazol-4-yl]benzene-4-ide-1-carbonitrile;5-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-6H-1,3-benzoxazol-6-ide;pentakis(iridium);1-phenylpyrazole;3-pyrazol-1-ylbenzene-4-ide-1-carbonitrile
CID 157479771
bis(3,5-dimethyl-1-phenylpyrazole);3-methyl-2-phenyl-3H-pyrazol-2-ium;2-phenyl-1,3-oxazole;tris(5-phenyl-3-(4-phenylphenyl)pyrazol-1-ide);2-phenyl-4-(4-phenylphenyl)pyrrol-1-ide;platinum
CID 157530735
Bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);bis(iridium(3+));1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;bis(1-phenyl-4-(4-phenylphenyl)pyrazole)
CID 157707700
3,5-Dimethyl-1-phenylpyrazole;3-methyl-5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-diene;1-methyl-2-phenylimidazole;3-methyl-5-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]pyrazol-1-ide;2-phenyl-1,3-oxazole;bis(1-phenyl-4-(4-phenylphenyl)pyrazole);3-phenylpyrazol-2-ide;platinum;bis(platinum(4+))
CID 157712909
bis(3,5-dimethyl-4-phenyl-1-phenylpyrazole);3,5-dimethyl-1-phenylpyrazole;iridium;bis(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;tris(1-phenyl-4-(4-phenylphenyl)pyrazole)
CID 157882973
Bis(3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole);1-methyl-2-phenyl-5-(4-phenylphenyl)imidazole;2-phenyl-5-(4-phenylphenyl)-1,3-oxazole;bis(1-phenyl-4-(4-phenylphenyl)pyrazole);bis(rhodium(3+))
CID 158048449
bis(5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-6H-1,3-benzoxazol-6-ide);5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;4-(2,6-dimethylphenyl)-1-phenylpyrazole;1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triaza-3-azoniacyclopenta-2,3-diene;5-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-6H-1,3-benzoxazol-6-ide;tetrakis(iridium);1-phenylpyrazole;3-pyrazol-1-ylbenzene-4-ide-1-carbonitrile
CID 158078573
3,5-dimethyl-1-phenylpyrazole;1-methyl-2-phenylimidazole;1-methyl-3-phenyl-2H-imidazol-2-ide;2-phenyl-1,3-oxazole;tris(5-phenyl-3-(4-phenylphenyl)pyrazol-1-ide);2-phenyl-4-(4-phenylphenyl)pyrrol-1-ide;platinum;platinum(4+)
CID 158154868
Tris(3,5-dimethyl-1-phenylpyrazole);tris(iridium(3+));1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;tris(1-phenyl-4-(4-phenylphenyl)pyrazole);2-phenyl-1,3-thiazole
CID 158462212
3,5-Dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole;bis(3,5-dimethyl-1-phenylpyrazole);1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenyl-4-(4-phenylphenyl)pyrazole;1-phenyl-4-(4-phenylphenyl)triazole;2-phenyl-4-(4-phenylphenyl)triazole;tetrakis(rhodium(2+))
CID 158687557
1-Methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;3-phenyl-5-(4-phenylphenyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene;bis(1-phenyl-4-(4-phenylphenyl)pyrazole);5-phenyl-3-(4-phenylphenyl)pyrazol-1-ide;bis(platinum(4+))
CID 158700182
3,5-dimethyl-1-phenyl-4-(4-phenylphenyl)pyrazole;bis(3,5-dimethyl-1-phenylpyrazole);3-methyl-2-phenyl-3H-pyrazol-2-ium;2-phenyl-1,3-oxazole;1-phenyl-4-(4-phenylphenyl)pyrazole;1-phenyl-4-(4-phenylphenyl)triazole;2-phenyl-4-(4-phenylphenyl)triazole;tetrakis(rhodium(2+))
CID 158765504

Frequently Asked Questions

What is the IUPAC name of CID 157102803?
The IUPAC name of CID 157102803 (CID 157102803) is not available.
What is the SMILES notation for CID 157102803?
The canonical SMILES for CID 157102803 is Cc1cc(-c2ccccc2)cc(C)c1C1=NN(c2[c-]cccc2)[CH-]N1C.Cc1cc(C)n(-c2[c-]cccc2)n1.Cc1cc(C)n(-c2[c-]cccc2)n1.Cc1nn(-c2[c-]cccc2)c(C)c1-c1ccc(-c2ccccc2)cc1.[Rh+2].[Rh+2].[Rh+2].[Rh+2].[c-]1ccccc1-c1ncco1.[c-]1ccccc1-n1cc(-c2ccc(-c3ccccc3)cc2)nn1.[c-]1ccccc1-n1ncc(-c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of CID 157102803?
The InChIKey is KETNOPWCPIVCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3.C23H19N2.2C20H14N3.2C11H11N2.C9H6NO.4Rh/c1-17-14-20(19-10-6-4-7-11-19)15-18(2)22(17)23-24-26(16-25(23)3)21-12-8-5-9-13-21;1-17-23(18(2)25(24-17)22-11-7-4-8-12-22)21-15-13-20(14-16-21)19-9-5-3-6-10-19;1-3-7-16(8-4-1)17-11-13-18(14-12-17)20-15-23(22-21-20)19-9-5-2-6-10-19;1-3-7-16(8-4-1)17-11-13-18(14-12-17)20-15-21-23(22-20)19-9-5-2-6-10-19;2*1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;1-2-4-8(5-3-1)9-10-6-7-11-9;;;;/h4-12,14-16H,1-3H3;3-11,13-16H,1-2H3;2*1-9,11-15H;2*3-6,8H,1-2H3;1-4,6-7H;;;;/q-2;6*-1;4*+2.
What are the key properties of CID 157102803?
CID 157102803 has a molecular weight of 2153.79 g/mol, XLogP of 26.14, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157102803 is sourced from PubChem (CID 157102803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).