CID 158455390

C40H63AlBIN3O6S2 — CID 158455390

IUPAC—
SMILESCCOCC.CSc1ccc(C2(C=O)CCN(C(=O)OC(C)(C)C)CC2)cc1.[2H][IH][B].[AlH2].[C-]#[N+]C1(c2ccc(SC)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H24N2O2S.C18H25NO3S.C4H10O.Al.BH2I.2H/c1-17(2,3)22-16(21)20-12-10-18(19-4,11-13-20)14-6-8-15(23-5)9-7-14;1-17(2,3)22-16(21)19-11-9-18(13-20,10-12-19)14-5-7-15(23-4)8-6-14;1-3-5-4-2;;1-2;;/h6-9H,10-13H2,1-3,5H3;5-8,13H,9-12H2,1-4H3;3-4H2,1-2H3;;2H2;;/i;;;;2D;;
InChIKeyGNXINAWSYHXUDG-IYHWLYCDSA-N
MW911.80 g/mol
LogP8.53
Rot. Bonds7

About CID 158455390

CID 158455390 (PubChem CID 158455390) has the molecular formula C40H63AlBIN3O6S2 and a molecular weight of 911.80 g/mol.

Molecular Properties

Compound NameCID 158455390
PubChem CID158455390
Molecular FormulaC40H63AlBIN3O6S2
Molecular Weight911.80 g/mol
Exact Mass911.32
IUPAC Name—
SMILESCCOCC.CSc1ccc(C2(C=O)CCN(C(=O)OC(C)(C)C)CC2)cc1.[2H][IH][B].[AlH2].[C-]#[N+]C1(c2ccc(SC)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H24N2O2S.C18H25NO3S.C4H10O.Al.BH2I.2H/c1-17(2,3)22-16(21)20-12-10-18(19-4,11-13-20)14-6-8-15(23-5)9-7-14;1-17(2,3)22-16(21)19-11-9-18(13-20,10-12-19)14-5-7-15(23-4)8-6-14;1-3-5-4-2;;1-2;;/h6-9H,10-13H2,1-3,5H3;5-8,13H,9-12H2,1-4H3;3-4H2,1-2H3;;2H2;;/i;;;;2D;;
InChIKeyGNXINAWSYHXUDG-IYHWLYCDSA-N
XLogP8.53
TPSA89.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.80
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate
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tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 139270563
tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 101043762
tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 130315680
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl 4-formyl-4-phenylpiperidine-1-carboxylate;tert-butyl 4-isocyano-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-methoxy-3-oxopropyl)-4-phenylpiperidine-1-carboxylate;tert-butyl 4-(3-oxopropyl)-4-phenylpiperidine-1-carboxylate;4-isocyano-4-phenylpiperidine;hydrochloride
CID 159445850
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
1-(4-methylsulfanylphenyl)cyclopropane-1-carbaldehyde
CID 105446585
tert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate
CID 158931018
tert-butyl 4-[2-(3-ethoxy-3-oxopropyl)phenyl]-4-isocyanopiperidine-1-carboxylate
CID 88854575
tert-butyl 4-ethenyl-4-phenylpiperidine-1-carboxylate
CID 25133272
tert-butyl (3S)-3-(ethoxymethyl)-3-formylpyrrolidine-1-carboxylate
CID 135329993

Frequently Asked Questions

What is the IUPAC name of CID 158455390?
The IUPAC name of CID 158455390 (CID 158455390) is not available.
What is the SMILES notation for CID 158455390?
The canonical SMILES for CID 158455390 is CCOCC.CSc1ccc(C2(C=O)CCN(C(=O)OC(C)(C)C)CC2)cc1.[2H][IH][B].[AlH2].[C-]#[N+]C1(c2ccc(SC)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of CID 158455390?
The InChIKey is GNXINAWSYHXUDG-IYHWLYCDSA-N. The full InChI is InChI=1S/C18H24N2O2S.C18H25NO3S.C4H10O.Al.BH2I.2H/c1-17(2,3)22-16(21)20-12-10-18(19-4,11-13-20)14-6-8-15(23-5)9-7-14;1-17(2,3)22-16(21)19-11-9-18(13-20,10-12-19)14-5-7-15(23-4)8-6-14;1-3-5-4-2;;1-2;;/h6-9H,10-13H2,1-3,5H3;5-8,13H,9-12H2,1-4H3;3-4H2,1-2H3;;2H2;;/i;;;;2D;;.
What are the key properties of CID 158455390?
CID 158455390 has a molecular weight of 911.80 g/mol, XLogP of 8.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158455390 is sourced from PubChem (CID 158455390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).