tetrakis(dichloroiron);2,2-dimethyl-1-[6-[5-[4,8,11-tris[6-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyridine-3-carbonyl]-1,4,8,11-tetrazacyclotetradecane-1-carbonyl]-2-pyridinyl]-3-pyridinyl]propan-1-one

C74H80Cl8Fe4N12O8 — CID 155654788

IUPACtetrakis(dichloroiron);2,2-dimethyl-1-[6-[5-[4,8,11-tris[6-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyridine-3-carbonyl]-1,4,8,11-tetrazacyclotetradecane-1-carbonyl]-2-pyridinyl]-3-pyridinyl]propan-1-one
SMILESCC(C)(C)C(=O)c1ccc(-c2ccc(C(=O)N3CCCN(C(=O)c4ccc(-c5ccc(C(=O)C(C)(C)C)cn5)nc4)CCN(C(=O)c4ccc(-c5ccc(C(=O)C(C)(C)C)cn5)nc4)CCCN(C(=O)c4ccc(-c5ccc(C(=O)C(C)(C)C)cn5)nc4)CC3)cn2)nc1.Cl[Fe]Cl.Cl[Fe]Cl.Cl[Fe]Cl.Cl[Fe]Cl
InChIInChI=1S/C74H80N12O8.8ClH.4Fe/c1-71(2,3)63(87)47-15-23-55(75-39-47)59-27-19-51(43-79-59)67(91)83-31-13-32-85(69(93)53-21-29-61(81-45-53)57-25-17-49(41-77-57)65(89)73(7,8)9)37-38-86(70(94)54-22-30-62(82-46-54)58-26-18-50(42-78-58)66(90)74(10,11)12)34-14-33-84(36-35-83)68(92)52-20-28-60(80-44-52)56-24-16-48(40-76-56)64(88)72(4,5)6;;;;;;;;;;;;/h15-30,39-46H,13-14,31-38H2,1-12H3;8*1H;;;;/q;;;;;;;;;4*+2/p-8
InChIKeyGDGXJPAVDREKJO-UHFFFAOYSA-F
MW1772.53 g/mol
LogP17.60
Rot. Bonds12

About tetrakis(dichloroiron);2,2-dimethyl-1-[6-[5-[4,8,11-tris[6-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyridine-3-carbonyl]-1,4,8,11-tetrazacyclotetradecane-1-carbonyl]-2-pyridinyl]-3-pyridinyl]propan-1-one

tetrakis(dichloroiron);2,2-dimethyl-1-[6-[5-[4,8,11-tris[6-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyridine-3-carbonyl]-1,4,8,11-tetrazacyclotetradecane-1-carbonyl]-2-pyridinyl]-3-pyridinyl]propan-1-one (PubChem CID 155654788) has the molecular formula C74H80Cl8Fe4N12O8 and a molecular weight of 1772.53 g/mol. Its IUPAC name is tetrakis(dichloroiron);2,2-dimethyl-1-[6-[5-[4,8,11-tris[6-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyridine-3-carbonyl]-1,4,8,11-tetrazacyclotetradecane-1-carbonyl]-2-pyridinyl]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Nametetrakis(dichloroiron);2,2-dimethyl-1-[6-[5-[4,8,11-tris[6-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyridine-3-carbonyl]-1,4,8,11-tetrazacyclotetradecane-1-carbonyl]-2-pyridinyl]-3-pyridinyl]propan-1-one
PubChem CID155654788
Molecular FormulaC74H80Cl8Fe4N12O8
Molecular Weight1772.53 g/mol
Exact Mass1768.11
IUPAC Nametetrakis(dichloroiron);2,2-dimethyl-1-[6-[5-[4,8,11-tris[6-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyridine-3-carbonyl]-1,4,8,11-tetrazacyclotetradecane-1-carbonyl]-2-pyridinyl]-3-pyridinyl]propan-1-one
SMILESCC(C)(C)C(=O)c1ccc(-c2ccc(C(=O)N3CCCN(C(=O)c4ccc(-c5ccc(C(=O)C(C)(C)C)cn5)nc4)CCN(C(=O)c4ccc(-c5ccc(C(=O)C(C)(C)C)cn5)nc4)CCCN(C(=O)c4ccc(-c5ccc(C(=O)C(C)(C)C)cn5)nc4)CC3)cn2)nc1.Cl[Fe]Cl.Cl[Fe]Cl.Cl[Fe]Cl.Cl[Fe]Cl
InChIInChI=1S/C74H80N12O8.8ClH.4Fe/c1-71(2,3)63(87)47-15-23-55(75-39-47)59-27-19-51(43-79-59)67(91)83-31-13-32-85(69(93)53-21-29-61(81-45-53)57-25-17-49(41-77-57)65(89)73(7,8)9)37-38-86(70(94)54-22-30-62(82-46-54)58-26-18-50(42-78-58)66(90)74(10,11)12)34-14-33-84(36-35-83)68(92)52-20-28-60(80-44-52)56-24-16-48(40-76-56)64(88)72(4,5)6;;;;;;;;;;;;/h15-30,39-46H,13-14,31-38H2,1-12H3;8*1H;;;;/q;;;;;;;;;4*+2/p-8
InChIKeyGDGXJPAVDREKJO-UHFFFAOYSA-F
XLogP17.60
TPSA252.64 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001772.53
LogP ≤ 517.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tetrakis(dichloroiron);2,2-dimethyl-1-[6-[5-[4,8,11-tris[6-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyridine-3-carbonyl]-1,4,8,11-tetrazacyclotetradecane-1-carbonyl]-2-pyridinyl]-3-pyridinyl]propan-1-one with MolForge

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Related Compounds

(7S)-N-[3-amino-2-(methyliminomethyl)prop-2-enyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-piperidin-1-ylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(pyridin-2-ylmethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
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CID 139158376
ruthenium(2+);1-N,3-N,5-N-tris[2-[(6-pyridin-2-ylpyridine-3-carbonyl)amino]ethyl]benzene-1,3,5-tricarboxamide;dibromide;trihydrate
CID 139158377
(2E)-2-(3-oxoindol-1-id-2-ylidene)indol-1-id-3-one;tetrakis(2-pyridin-2-ylpyridine);ruthenium(2+);ruthenium(3+);triperchlorate
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copper N,N-diethyl-6-[10,15,20-tris[5-(diethylcarbamoyl)-2-pyridinyl]porphyrin-22,24-diid-5-yl]pyridine-3-carboxamide
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CID 140733316

Frequently Asked Questions

What is the IUPAC name of tetrakis(dichloroiron);2,2-dimethyl-1-[6-[5-[4,8,11-tris[6-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyridine-3-carbonyl]-1,4,8,11-tetrazacyclotetradecane-1-carbonyl]-2-pyridinyl]-3-pyridinyl]propan-1-one?
The IUPAC name of tetrakis(dichloroiron);2,2-dimethyl-1-[6-[5-[4,8,11-tris[6-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyridine-3-carbonyl]-1,4,8,11-tetrazacyclotetradecane-1-carbonyl]-2-pyridinyl]-3-pyridinyl]propan-1-one (CID 155654788) is tetrakis(dichloroiron);2,2-dimethyl-1-[6-[5-[4,8,11-tris[6-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyridine-3-carbonyl]-1,4,8,11-tetrazacyclotetradecane-1-carbonyl]-2-pyridinyl]-3-pyridinyl]propan-1-one.
What is the SMILES notation for tetrakis(dichloroiron);2,2-dimethyl-1-[6-[5-[4,8,11-tris[6-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyridine-3-carbonyl]-1,4,8,11-tetrazacyclotetradecane-1-carbonyl]-2-pyridinyl]-3-pyridinyl]propan-1-one?
The canonical SMILES for tetrakis(dichloroiron);2,2-dimethyl-1-[6-[5-[4,8,11-tris[6-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyridine-3-carbonyl]-1,4,8,11-tetrazacyclotetradecane-1-carbonyl]-2-pyridinyl]-3-pyridinyl]propan-1-one is CC(C)(C)C(=O)c1ccc(-c2ccc(C(=O)N3CCCN(C(=O)c4ccc(-c5ccc(C(=O)C(C)(C)C)cn5)nc4)CCN(C(=O)c4ccc(-c5ccc(C(=O)C(C)(C)C)cn5)nc4)CCCN(C(=O)c4ccc(-c5ccc(C(=O)C(C)(C)C)cn5)nc4)CC3)cn2)nc1.Cl[Fe]Cl.Cl[Fe]Cl.Cl[Fe]Cl.Cl[Fe]Cl.
What is the InChIKey of tetrakis(dichloroiron);2,2-dimethyl-1-[6-[5-[4,8,11-tris[6-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyridine-3-carbonyl]-1,4,8,11-tetrazacyclotetradecane-1-carbonyl]-2-pyridinyl]-3-pyridinyl]propan-1-one?
The InChIKey is GDGXJPAVDREKJO-UHFFFAOYSA-F. The full InChI is InChI=1S/C74H80N12O8.8ClH.4Fe/c1-71(2,3)63(87)47-15-23-55(75-39-47)59-27-19-51(43-79-59)67(91)83-31-13-32-85(69(93)53-21-29-61(81-45-53)57-25-17-49(41-77-57)65(89)73(7,8)9)37-38-86(70(94)54-22-30-62(82-46-54)58-26-18-50(42-78-58)66(90)74(10,11)12)34-14-33-84(36-35-83)68(92)52-20-28-60(80-44-52)56-24-16-48(40-76-56)64(88)72(4,5)6;;;;;;;;;;;;/h15-30,39-46H,13-14,31-38H2,1-12H3;8*1H;;;;/q;;;;;;;;;4*+2/p-8.
What are the key properties of tetrakis(dichloroiron);2,2-dimethyl-1-[6-[5-[4,8,11-tris[6-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyridine-3-carbonyl]-1,4,8,11-tetrazacyclotetradecane-1-carbonyl]-2-pyridinyl]-3-pyridinyl]propan-1-one?
tetrakis(dichloroiron);2,2-dimethyl-1-[6-[5-[4,8,11-tris[6-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyridine-3-carbonyl]-1,4,8,11-tetrazacyclotetradecane-1-carbonyl]-2-pyridinyl]-3-pyridinyl]propan-1-one has a molecular weight of 1772.53 g/mol, XLogP of 17.60, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(dichloroiron);2,2-dimethyl-1-[6-[5-[4,8,11-tris[6-[5-(2,2-dimethylpropanoyl)-2-pyridinyl]pyridine-3-carbonyl]-1,4,8,11-tetrazacyclotetradecane-1-carbonyl]-2-pyridinyl]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 155654788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).