CID 170528900

C53H53BFN2O6P+ — CID 170528900

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2c(c1CF)Oc1cc(N3CCN(C(=O)CCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)CC3)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C53H53BFN2O6P/c1-51(2,60)52(3,4)63-54-46-29-28-45-49(42(46)36-55)61-47-35-37(26-27-44(47)53(45)43-24-15-14-23-41(43)50(59)62-53)56-30-32-57(33-31-56)48(58)25-16-34-64(38-17-8-5-9-18-38,39-19-10-6-11-20-39)40-21-12-7-13-22-40/h5-15,17-24,26-29,35,60H,16,25,30-34,36H2,1-4H3/q+1
InChIKeyOPJUJOUBNAYZAQ-UHFFFAOYSA-N
MW874.80 g/mol
LogP7.96
Rot. Bonds13

About CID 170528900

CID 170528900 (PubChem CID 170528900) has the molecular formula C53H53BFN2O6P+ and a molecular weight of 874.80 g/mol.

Molecular Properties

Compound NameCID 170528900
PubChem CID170528900
Molecular FormulaC53H53BFN2O6P+
Molecular Weight874.80 g/mol
Exact Mass874.37
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2c(c1CF)Oc1cc(N3CCN(C(=O)CCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)CC3)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C53H53BFN2O6P/c1-51(2,60)52(3,4)63-54-46-29-28-45-49(42(46)36-55)61-47-35-37(26-27-44(47)53(45)43-24-15-14-23-41(43)50(59)62-53)56-30-32-57(33-31-56)48(58)25-16-34-64(38-17-8-5-9-18-38,39-19-10-6-11-20-39)40-21-12-7-13-22-40/h5-15,17-24,26-29,35,60H,16,25,30-34,36H2,1-4H3/q+1
InChIKeyOPJUJOUBNAYZAQ-UHFFFAOYSA-N
XLogP7.96
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.80
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[6'-(3-methoxycarbonylazetidin-1-yl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]azetidine-3-carboxylate
CID 126598700
2',6'-di(piperidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15918903
3'-(3-fluoroazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 135207761
3',6'-dihydroxy-4'-(piperazin-1-ylmethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 19609090
4'-(fluoromethyl)-3'-[(4R,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155411167
3',6'-bis(triazirin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2840289
[6'-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-benzoylsulfanylbenzoate
CID 132942361
10'-(2,3-dihydroindol-1-yl)spiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 169207723
[6'-(2,2-dimethylpropanoyloxy)-5-[[6-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 140837446
(2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid
CID 134556007
5-amino-1-[4-(3-methylphenyl)piperazin-1-yl]hexan-1-one
CID 82846569
(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
CID 171749794

Frequently Asked Questions

What is the IUPAC name of CID 170528900?
The IUPAC name of CID 170528900 (CID 170528900) is not available.
What is the SMILES notation for CID 170528900?
The canonical SMILES for CID 170528900 is CC(C)(O)C(C)(C)O[B]c1ccc2c(c1CF)Oc1cc(N3CCN(C(=O)CCC[P+](c4ccccc4)(c4ccccc4)c4ccccc4)CC3)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of CID 170528900?
The InChIKey is OPJUJOUBNAYZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H53BFN2O6P/c1-51(2,60)52(3,4)63-54-46-29-28-45-49(42(46)36-55)61-47-35-37(26-27-44(47)53(45)43-24-15-14-23-41(43)50(59)62-53)56-30-32-57(33-31-56)48(58)25-16-34-64(38-17-8-5-9-18-38,39-19-10-6-11-20-39)40-21-12-7-13-22-40/h5-15,17-24,26-29,35,60H,16,25,30-34,36H2,1-4H3/q+1.
What are the key properties of CID 170528900?
CID 170528900 has a molecular weight of 874.80 g/mol, XLogP of 7.96, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170528900 is sourced from PubChem (CID 170528900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).