carbon monoxide;cobalt;[(3S,4S)-4-phenylhexa-1,5-diyn-3-yl]benzene

C30H14Co4O12 — CID 11072822

IUPACcarbon monoxide;cobalt;[(3S,4S)-4-phenylhexa-1,5-diyn-3-yl]benzene
SMILESC#C[C@@H](c1ccccc1)[C@@H](C#C)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co].[Co].[Co]
InChIInChI=1S/C18H14.12CO.4Co/c1-3-17(15-11-7-5-8-12-15)18(4-2)16-13-9-6-10-14-16;12*1-2;;;;/h1-2,5-14,17-18H;;;;;;;;;;;;;;;;/t17-,18-;;;;;;;;;;;;;;;;/m0................/s1
InChIKeyJCLAMVFVURTNGT-NUJLHSCOSA-N
MW802.16 g/mol
LogP3.36
Rot. Bonds3

About carbon monoxide;cobalt;[(3S,4S)-4-phenylhexa-1,5-diyn-3-yl]benzene

carbon monoxide;cobalt;[(3S,4S)-4-phenylhexa-1,5-diyn-3-yl]benzene (PubChem CID 11072822) has the molecular formula C30H14Co4O12 and a molecular weight of 802.16 g/mol. Its IUPAC name is carbon monoxide;cobalt;[(3S,4S)-4-phenylhexa-1,5-diyn-3-yl]benzene.

Molecular Properties

Compound Namecarbon monoxide;cobalt;[(3S,4S)-4-phenylhexa-1,5-diyn-3-yl]benzene
PubChem CID11072822
Molecular FormulaC30H14Co4O12
Molecular Weight802.16 g/mol
Exact Mass801.78
IUPAC Namecarbon monoxide;cobalt;[(3S,4S)-4-phenylhexa-1,5-diyn-3-yl]benzene
SMILESC#C[C@@H](c1ccccc1)[C@@H](C#C)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co].[Co].[Co]
InChIInChI=1S/C18H14.12CO.4Co/c1-3-17(15-11-7-5-8-12-15)18(4-2)16-13-9-6-10-14-16;12*1-2;;;;/h1-2,5-14,17-18H;;;;;;;;;;;;;;;;/t17-,18-;;;;;;;;;;;;;;;;/m0................/s1
InChIKeyJCLAMVFVURTNGT-NUJLHSCOSA-N
XLogP3.36
TPSA238.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500802.16
LogP ≤ 53.36
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromoprop-2-ynylbenzene
CID 14359223
2-benzyl-3-phenylpent-4-ynoic acid
CID 22215055
(1-ethynyl-2-phenylhexyl)benzene
CID 172706248
(2S,3R)-2,3-diphenylbutanedinitrile
CID 714999
(2R,3R)-2-ethyl-1,3-diphenylpent-4-yn-1-one
CID 122219287
(1S)-N-methyl-1-phenylprop-2-yn-1-amine
CID 142199409
1-[(1S,2R)-1-ethynyl-2-(4-methoxyphenyl)but-3-ynyl]-4-methoxybenzene
CID 132575101
1-phenylprop-2-ynylsulfanylbenzene
CID 101226284
(2S,3R,4R)-4-methyl-2-phenylhex-5-yn-3-ol
CID 56957625
CID 46919532
CID 46919532
[(1R)-1-phenylmethoxyprop-2-ynyl]benzene
CID 177433534
1-ethenoxyprop-2-ynylbenzene
CID 71418172

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;cobalt;[(3S,4S)-4-phenylhexa-1,5-diyn-3-yl]benzene?
The IUPAC name of carbon monoxide;cobalt;[(3S,4S)-4-phenylhexa-1,5-diyn-3-yl]benzene (CID 11072822) is carbon monoxide;cobalt;[(3S,4S)-4-phenylhexa-1,5-diyn-3-yl]benzene.
What is the SMILES notation for carbon monoxide;cobalt;[(3S,4S)-4-phenylhexa-1,5-diyn-3-yl]benzene?
The canonical SMILES for carbon monoxide;cobalt;[(3S,4S)-4-phenylhexa-1,5-diyn-3-yl]benzene is C#C[C@@H](c1ccccc1)[C@@H](C#C)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co].[Co].[Co].
What is the InChIKey of carbon monoxide;cobalt;[(3S,4S)-4-phenylhexa-1,5-diyn-3-yl]benzene?
The InChIKey is JCLAMVFVURTNGT-NUJLHSCOSA-N. The full InChI is InChI=1S/C18H14.12CO.4Co/c1-3-17(15-11-7-5-8-12-15)18(4-2)16-13-9-6-10-14-16;12*1-2;;;;/h1-2,5-14,17-18H;;;;;;;;;;;;;;;;/t17-,18-;;;;;;;;;;;;;;;;/m0................/s1.
What are the key properties of carbon monoxide;cobalt;[(3S,4S)-4-phenylhexa-1,5-diyn-3-yl]benzene?
carbon monoxide;cobalt;[(3S,4S)-4-phenylhexa-1,5-diyn-3-yl]benzene has a molecular weight of 802.16 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;cobalt;[(3S,4S)-4-phenylhexa-1,5-diyn-3-yl]benzene is sourced from PubChem (CID 11072822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).