CID 158206193

C18H21B53N2O2 — CID 158206193

IUPAC—
SMILESCc1cn2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2n1.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C18H21BN2O2.B52/c1-12-11-21-9-8-13-10-14(6-7-15(13)16(21)20-12)19-22-17(2,3)18(4,5)23-19;1-28(2)41(27)48(42(29(3)4)30(5)6)51(47(39(23)24)40(25)26)52(49(43(31(7)8)32(9)10)44(33(11)12)34(13)14)50(45(35(15)16)36(17)18)46(37(19)20)38(21)22/h6-11H,1-5H3;
InChIKeyFEFUUCFTBIYZBU-UHFFFAOYSA-N
MW870.41 g/mol
LogP-16.71
Rot. Bonds25

About CID 158206193

CID 158206193 (PubChem CID 158206193) has the molecular formula C18H21B53N2O2 and a molecular weight of 870.41 g/mol.

Molecular Properties

Compound NameCID 158206193
PubChem CID158206193
Molecular FormulaC18H21B53N2O2
Molecular Weight870.41 g/mol
Exact Mass880.65
IUPAC Name—
SMILESCc1cn2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2n1.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C18H21BN2O2.B52/c1-12-11-21-9-8-13-10-14(6-7-15(13)16(21)20-12)19-22-17(2,3)18(4,5)23-19;1-28(2)41(27)48(42(29(3)4)30(5)6)51(47(39(23)24)40(25)26)52(49(43(31(7)8)32(9)10)44(33(11)12)34(13)14)50(45(35(15)16)36(17)18)46(37(19)20)38(21)22/h6-11H,1-5H3;
InChIKeyFEFUUCFTBIYZBU-UHFFFAOYSA-N
XLogP-16.71
TPSA35.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms75
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500870.41
LogP ≤ 5-16.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-ethyl-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-a]pyrazine
CID 178050988
CID 88941720
CID 88941720
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonitrile
CID 133062626
2-[8-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)chrysen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 88553179
2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phthalazin-1-one
CID 166126383
7-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[1,2-a]pyridine
CID 123979277
tert-butyl-dimethyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]silane
CID 56973095
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-2-carbonitrile
CID 89467347
2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one
CID 155697737
4,4,5,5-tetramethyl-2-(2-methyl-1-benzofuran-5-yl)-1,3,2-dioxaborolane
CID 131166925
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine
CID 134691862

Frequently Asked Questions

What is the IUPAC name of CID 158206193?
The IUPAC name of CID 158206193 (CID 158206193) is not available.
What is the SMILES notation for CID 158206193?
The canonical SMILES for CID 158206193 is Cc1cn2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2n1.[B]B([B])B([B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 158206193?
The InChIKey is FEFUUCFTBIYZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BN2O2.B52/c1-12-11-21-9-8-13-10-14(6-7-15(13)16(21)20-12)19-22-17(2,3)18(4,5)23-19;1-28(2)41(27)48(42(29(3)4)30(5)6)51(47(39(23)24)40(25)26)52(49(43(31(7)8)32(9)10)44(33(11)12)34(13)14)50(45(35(15)16)36(17)18)46(37(19)20)38(21)22/h6-11H,1-5H3;.
What are the key properties of CID 158206193?
CID 158206193 has a molecular weight of 870.41 g/mol, XLogP of -16.71, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158206193 is sourced from PubChem (CID 158206193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).