CID 160608292

C23H22B55NO3 — CID 160608292

IUPAC—
SMILESCC1(C)OB(c2ccc(-c3ccc4oc5ccccc5c4c3)nc2)OC1(C)C.[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([B])[B]
InChIInChI=1S/C23H22BNO3.B54/c1-22(2)23(3,4)28-24(27-22)16-10-11-19(25-14-16)15-9-12-21-18(13-15)17-7-5-6-8-20(17)26-21;1-29(2)43(30(3)4)50(44(31(5)6)32(7)8)53(49(41(25)26)42(27)28)54(51(45(33(9)10)34(11)12)46(35(13)14)36(15)16)52(47(37(17)18)38(19)20)48(39(21)22)40(23)24/h5-14H,1-4H3;
InChIKeyPAVHTWZCEOQIBN-UHFFFAOYSA-N
MW955.09 g/mol
LogP-15.62
Rot. Bonds27

About CID 160608292

CID 160608292 (PubChem CID 160608292) has the molecular formula C23H22B55NO3 and a molecular weight of 955.09 g/mol.

Molecular Properties

Compound NameCID 160608292
PubChem CID160608292
Molecular FormulaC23H22B55NO3
Molecular Weight955.09 g/mol
Exact Mass965.67
IUPAC Name—
SMILESCC1(C)OB(c2ccc(-c3ccc4oc5ccccc5c4c3)nc2)OC1(C)C.[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([B])[B]
InChIInChI=1S/C23H22BNO3.B54/c1-22(2)23(3,4)28-24(27-22)16-10-11-19(25-14-16)15-9-12-21-18(13-15)17-7-5-6-8-20(17)26-21;1-29(2)43(30(3)4)50(44(31(5)6)32(7)8)53(49(41(25)26)42(27)28)54(51(45(33(9)10)34(11)12)46(35(13)14)36(15)16)52(47(37(17)18)38(19)20)48(39(21)22)40(23)24/h5-14H,1-4H3;
InChIKeyPAVHTWZCEOQIBN-UHFFFAOYSA-N
XLogP-15.62
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms82
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500955.09
LogP ≤ 5-15.62
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

2-dibenzofuran-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 123749789
2-(3-dibenzofuran-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140828348
5-dibenzofuran-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 90224396
4,4,5,5-tetramethyl-2-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane
CID 163974886
2-[4-(4-deuteriodibenzofuran-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171449572
2,4-di(dibenzofuran-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine
CID 176740304
2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 142353452
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140708594
4-dibenzofuran-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 169262165
4,4,5,5-tetramethyl-2-(8-naphtho[1,2-b][1]benzofuran-8-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 163601505
dibenzofuran-2-yl-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
CID 177089483
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 142598773

Frequently Asked Questions

What is the IUPAC name of CID 160608292?
The IUPAC name of CID 160608292 (CID 160608292) is not available.
What is the SMILES notation for CID 160608292?
The canonical SMILES for CID 160608292 is CC1(C)OB(c2ccc(-c3ccc4oc5ccccc5c4c3)nc2)OC1(C)C.[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([B])[B].
What is the InChIKey of CID 160608292?
The InChIKey is PAVHTWZCEOQIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BNO3.B54/c1-22(2)23(3,4)28-24(27-22)16-10-11-19(25-14-16)15-9-12-21-18(13-15)17-7-5-6-8-20(17)26-21;1-29(2)43(30(3)4)50(44(31(5)6)32(7)8)53(49(41(25)26)42(27)28)54(51(45(33(9)10)34(11)12)46(35(13)14)36(15)16)52(47(37(17)18)38(19)20)48(39(21)22)40(23)24/h5-14H,1-4H3;.
What are the key properties of CID 160608292?
CID 160608292 has a molecular weight of 955.09 g/mol, XLogP of -15.62, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160608292 is sourced from PubChem (CID 160608292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).