CID 162219875

C78H107BN4NaO9 — CID 162219875

IUPAC—
SMILESCC(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C.CC(O)c1ccc2c(c1)C(C)(C)CCC2(C)C.CCOC(=O)C[C@@H](c1ccc(O)cc1)c1nccn1C.CCOC(=O)C[C@@H](c1ccc(OCc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1)c1nccn1C.CO.[B].[H-].[Na+]
InChIInChI=1S/C30H38N2O3.C16H24O.C16H22O.C15H18N2O3.CH4O.B.Na.H/c1-7-34-27(33)19-24(28-31-16-17-32(28)6)22-9-11-23(12-10-22)35-20-21-8-13-25-26(18-21)30(4,5)15-14-29(25,2)3;2*1-11(17)12-6-7-13-14(10-12)16(4,5)9-8-15(13,2)3;1-3-20-14(19)10-13(15-16-8-9-17(15)2)11-4-6-12(18)7-5-11;1-2;;;/h8-13,16-18,24H,7,14-15,19-20H2,1-6H3;6-7,10-11,17H,8-9H2,1-5H3;6-7,10H,8-9H2,1-5H3;4-9,13,18H,3,10H2,1-2H3;2H,1H3;;;/q;;;;;;+1;-1/t24-;;;13-;;;;/m0..0..../s1
InChIKeyHOKIILUKHBNUDE-UNRLSJSMSA-N
MW1278.53 g/mol
LogP13.32
Rot. Bonds15

About CID 162219875

CID 162219875 (PubChem CID 162219875) has the molecular formula C78H107BN4NaO9 and a molecular weight of 1278.53 g/mol.

Molecular Properties

Compound NameCID 162219875
PubChem CID162219875
Molecular FormulaC78H107BN4NaO9
Molecular Weight1278.53 g/mol
Exact Mass1277.80
IUPAC Name—
SMILESCC(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C.CC(O)c1ccc2c(c1)C(C)(C)CCC2(C)C.CCOC(=O)C[C@@H](c1ccc(O)cc1)c1nccn1C.CCOC(=O)C[C@@H](c1ccc(OCc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1)c1nccn1C.CO.[B].[H-].[Na+]
InChIInChI=1S/C30H38N2O3.C16H24O.C16H22O.C15H18N2O3.CH4O.B.Na.H/c1-7-34-27(33)19-24(28-31-16-17-32(28)6)22-9-11-23(12-10-22)35-20-21-8-13-25-26(18-21)30(4,5)15-14-29(25,2)3;2*1-11(17)12-6-7-13-14(10-12)16(4,5)9-8-15(13,2)3;1-3-20-14(19)10-13(15-16-8-9-17(15)2)11-4-6-12(18)7-5-11;1-2;;;/h8-13,16-18,24H,7,14-15,19-20H2,1-6H3;6-7,10-11,17H,8-9H2,1-5H3;6-7,10H,8-9H2,1-5H3;4-9,13,18H,3,10H2,1-2H3;2H,1H3;;;/q;;;;;;+1;-1/t24-;;;13-;;;;/m0..0..../s1
InChIKeyHOKIILUKHBNUDE-UNRLSJSMSA-N
XLogP13.32
TPSA175.23 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.53
LogP ≤ 513.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 3-[4-[(8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate
CID 143426970
ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methanol
CID 159221629
5-(chloromethyl)-2,2-difluoro-1,3-benzodioxole;ethyl (3S)-3-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate
CID 161060192
3-(1-methylimidazol-2-yl)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
CID 68685482
ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoic acid
CID 161408484
ethyl 3-(1-methylimidazol-2-yl)-3-[4-[1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)ethoxy]phenyl]propanoate
CID 143426795
3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
CID 68684525
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CID 68683820
ethylboronic acid;ethyl (3S)-3-[4-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoate;(3S)-3-[4-[(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid;methane
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3-(1-methyltetrazol-5-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid
CID 68686169
dicesium;6-(bromomethyl)-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;3-(3,5-difluorophenyl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]propanoic acid;ethyl 3-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanoate;hydride;oxido formate
CID 158090477
(3S)-6-methyl-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]hept-5-enoic acid
CID 59218468

Frequently Asked Questions

What is the IUPAC name of CID 162219875?
The IUPAC name of CID 162219875 (CID 162219875) is not available.
What is the SMILES notation for CID 162219875?
The canonical SMILES for CID 162219875 is CC(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C.CC(O)c1ccc2c(c1)C(C)(C)CCC2(C)C.CCOC(=O)C[C@@H](c1ccc(O)cc1)c1nccn1C.CCOC(=O)C[C@@H](c1ccc(OCc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1)c1nccn1C.CO.[B].[H-].[Na+].
What is the InChIKey of CID 162219875?
The InChIKey is HOKIILUKHBNUDE-UNRLSJSMSA-N. The full InChI is InChI=1S/C30H38N2O3.C16H24O.C16H22O.C15H18N2O3.CH4O.B.Na.H/c1-7-34-27(33)19-24(28-31-16-17-32(28)6)22-9-11-23(12-10-22)35-20-21-8-13-25-26(18-21)30(4,5)15-14-29(25,2)3;2*1-11(17)12-6-7-13-14(10-12)16(4,5)9-8-15(13,2)3;1-3-20-14(19)10-13(15-16-8-9-17(15)2)11-4-6-12(18)7-5-11;1-2;;;/h8-13,16-18,24H,7,14-15,19-20H2,1-6H3;6-7,10-11,17H,8-9H2,1-5H3;6-7,10H,8-9H2,1-5H3;4-9,13,18H,3,10H2,1-2H3;2H,1H3;;;/q;;;;;;+1;-1/t24-;;;13-;;;;/m0..0..../s1.
What are the key properties of CID 162219875?
CID 162219875 has a molecular weight of 1278.53 g/mol, XLogP of 13.32, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162219875 is sourced from PubChem (CID 162219875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).