CID 172945681

C60H62FeK3N14O7 — CID 172945681

IUPAC—
SMILESCCOCOc1cc(C)c(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)cc1C(C)C.CCOCOc1cc(OCc2ccccc2)c(/C=N/NC(=O)Nc2ccc3c(ccn3C)c2)cc1C(C)C.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+6].[K].[K][K]
InChIInChI=1S/C30H34N4O4.C24H28N4O3.6CN.Fe.3K/c1-5-36-20-38-29-17-28(37-19-22-9-7-6-8-10-22)24(16-26(29)21(2)3)18-31-33-30(35)32-25-11-12-27-23(15-25)13-14-34(27)4;1-6-30-14-31-22-11-16(4)20(13-19(22)15(2)3)23-25-26-24(29)28(23)18-7-8-21-17(12-18)9-10-27(21)5;6*1-2;;;;/h6-18,21H,5,19-20H2,1-4H3,(H2,32,33,35);7-13,15H,6,14H2,1-5H3,(H,26,29);;;;;;;;;;/q;;6*-1;+6;;;/b31-18+;;;;;;;;;;;
InChIKeyFMZIYRLWXYZGKP-UDRZSHDMSA-N
MW1264.39 g/mol
LogP10.37
Rot. Bonds18

About CID 172945681

CID 172945681 (PubChem CID 172945681) has the molecular formula C60H62FeK3N14O7 and a molecular weight of 1264.39 g/mol.

Molecular Properties

Compound NameCID 172945681
PubChem CID172945681
Molecular FormulaC60H62FeK3N14O7
Molecular Weight1264.39 g/mol
Exact Mass1263.32
IUPAC Name—
SMILESCCOCOc1cc(C)c(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)cc1C(C)C.CCOCOc1cc(OCc2ccccc2)c(/C=N/NC(=O)Nc2ccc3c(ccn3C)c2)cc1C(C)C.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+6].[K].[K][K]
InChIInChI=1S/C30H34N4O4.C24H28N4O3.6CN.Fe.3K/c1-5-36-20-38-29-17-28(37-19-22-9-7-6-8-10-22)24(16-26(29)21(2)3)18-31-33-30(35)32-25-11-12-27-23(15-25)13-14-34(27)4;1-6-30-14-31-22-11-16(4)20(13-19(22)15(2)3)23-25-26-24(29)28(23)18-7-8-21-17(12-18)9-10-27(21)5;6*1-2;;;;/h6-18,21H,5,19-20H2,1-4H3,(H2,32,33,35);7-13,15H,6,14H2,1-5H3,(H,26,29);;;;;;;;;;/q;;6*-1;+6;;;/b31-18+;;;;;;;;;;;
InChIKeyFMZIYRLWXYZGKP-UDRZSHDMSA-N
XLogP10.37
TPSA302.92 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001264.39
LogP ≤ 510.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea;3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
CID 172986691
1-[(Z)-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea
CID 67340950
3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
CID 24898814
[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid
CID 151540062
N-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide
CID 66986539
3-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,4-bis(phenylmethoxy)phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
CID 68749303
[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate
CID 135955938
1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-5-ylurea
CID 59707335
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazol-5-one;N-[4-methoxy-3-[methyl(propyl)amino]phenyl]-4-methyl-2-phenylmethoxy-5-propan-2-ylbenzamide;4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;4-methoxy-3-N-methyl-3-N-propylbenzene-1,3-diamine;4-methyl-2-phenylmethoxy-5-propan-2-ylbenzoic acid
CID 159712450
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19190850
3-[2-amino-5-[1-(4-fluorophenyl)propan-2-yl]-4-hydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
CID 143589407
1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 5148773

Frequently Asked Questions

What is the IUPAC name of CID 172945681?
The IUPAC name of CID 172945681 (CID 172945681) is not available.
What is the SMILES notation for CID 172945681?
The canonical SMILES for CID 172945681 is CCOCOc1cc(C)c(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)cc1C(C)C.CCOCOc1cc(OCc2ccccc2)c(/C=N/NC(=O)Nc2ccc3c(ccn3C)c2)cc1C(C)C.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+6].[K].[K][K].
What is the InChIKey of CID 172945681?
The InChIKey is FMZIYRLWXYZGKP-UDRZSHDMSA-N. The full InChI is InChI=1S/C30H34N4O4.C24H28N4O3.6CN.Fe.3K/c1-5-36-20-38-29-17-28(37-19-22-9-7-6-8-10-22)24(16-26(29)21(2)3)18-31-33-30(35)32-25-11-12-27-23(15-25)13-14-34(27)4;1-6-30-14-31-22-11-16(4)20(13-19(22)15(2)3)23-25-26-24(29)28(23)18-7-8-21-17(12-18)9-10-27(21)5;6*1-2;;;;/h6-18,21H,5,19-20H2,1-4H3,(H2,32,33,35);7-13,15H,6,14H2,1-5H3,(H,26,29);;;;;;;;;;/q;;6*-1;+6;;;/b31-18+;;;;;;;;;;;.
What are the key properties of CID 172945681?
CID 172945681 has a molecular weight of 1264.39 g/mol, XLogP of 10.37, 18 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172945681 is sourced from PubChem (CID 172945681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).