CID 158939719

C114H152BBrF9N4O5 — CID 158939719

IUPAC—
SMILESC.C.CC.CC.CC.CC.CC.CCc1cc(C)ccc1C(O)c1ccc2c(c1)CCC2NC(=O)C(F)(F)F.CCc1cc(C)ccc1C=O.CCc1cc(C)ccc1Cc1ccc2c(c1)CCC2C.CCc1cc(C)ccc1Cc1ccc2c(c1)CCC2N.CCc1cc(C)ccc1Cc1ccc2c(c1)CCC2NC(=O)C(F)(F)F.O=C(NC1CCc2cc(Br)ccc21)C(F)(F)F.[B].[H][2H]
InChIInChI=1S/C21H22F3NO2.C21H22F3NO.C20H24.C19H23N.C11H9BrF3NO.C10H12O.5C2H6.2CH4.B.H2/c1-3-13-10-12(2)4-7-17(13)19(26)15-5-8-16-14(11-15)6-9-18(16)25-20(27)21(22,23)24;1-3-15-10-13(2)4-6-16(15)11-14-5-8-18-17(12-14)7-9-19(18)25-20(26)21(22,23)24;1-4-17-11-14(2)5-8-18(17)12-16-7-10-20-15(3)6-9-19(20)13-16;1-3-15-10-13(2)4-6-16(15)11-14-5-8-18-17(12-14)7-9-19(18)20;12-7-2-3-8-6(5-7)1-4-9(8)16-10(17)11(13,14)15;1-3-9-6-8(2)4-5-10(9)7-11;5*1-2;;;;/h4-5,7-8,10-11,18-19,26H,3,6,9H2,1-2H3,(H,25,27);4-6,8,10,12,19H,3,7,9,11H2,1-2H3,(H,25,26);5,7-8,10-11,13,15H,4,6,9,12H2,1-3H3;4-6,8,10,12,19H,3,7,9,11,20H2,1-2H3;2-3,5,9H,1,4H2,(H,16,17);4-7H,3H2,1-2H3;5*1-2H3;2*1H4;;1H/i;;;;;;;;;;;;;;1+1
InChIKeyGNLLKVAVVFUFNP-HXQWUSOTSA-N
MW1921.20 g/mol
LogP30.16
Rot. Bonds17

About CID 158939719

CID 158939719 (PubChem CID 158939719) has the molecular formula C114H152BBrF9N4O5 and a molecular weight of 1921.20 g/mol.

Molecular Properties

Compound NameCID 158939719
PubChem CID158939719
Molecular FormulaC114H152BBrF9N4O5
Molecular Weight1921.20 g/mol
Exact Mass1919.10
IUPAC Name—
SMILESC.C.CC.CC.CC.CC.CC.CCc1cc(C)ccc1C(O)c1ccc2c(c1)CCC2NC(=O)C(F)(F)F.CCc1cc(C)ccc1C=O.CCc1cc(C)ccc1Cc1ccc2c(c1)CCC2C.CCc1cc(C)ccc1Cc1ccc2c(c1)CCC2N.CCc1cc(C)ccc1Cc1ccc2c(c1)CCC2NC(=O)C(F)(F)F.O=C(NC1CCc2cc(Br)ccc21)C(F)(F)F.[B].[H][2H]
InChIInChI=1S/C21H22F3NO2.C21H22F3NO.C20H24.C19H23N.C11H9BrF3NO.C10H12O.5C2H6.2CH4.B.H2/c1-3-13-10-12(2)4-7-17(13)19(26)15-5-8-16-14(11-15)6-9-18(16)25-20(27)21(22,23)24;1-3-15-10-13(2)4-6-16(15)11-14-5-8-18-17(12-14)7-9-19(18)25-20(26)21(22,23)24;1-4-17-11-14(2)5-8-18(17)12-16-7-10-20-15(3)6-9-19(20)13-16;1-3-15-10-13(2)4-6-16(15)11-14-5-8-18-17(12-14)7-9-19(18)20;12-7-2-3-8-6(5-7)1-4-9(8)16-10(17)11(13,14)15;1-3-9-6-8(2)4-5-10(9)7-11;5*1-2;;;;/h4-5,7-8,10-11,18-19,26H,3,6,9H2,1-2H3,(H,25,27);4-6,8,10,12,19H,3,7,9,11H2,1-2H3,(H,25,26);5,7-8,10-11,13,15H,4,6,9,12H2,1-3H3;4-6,8,10,12,19H,3,7,9,11,20H2,1-2H3;2-3,5,9H,1,4H2,(H,16,17);4-7H,3H2,1-2H3;5*1-2H3;2*1H4;;1H/i;;;;;;;;;;;;;;1+1
InChIKeyGNLLKVAVVFUFNP-HXQWUSOTSA-N
XLogP30.16
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001921.20
LogP ≤ 530.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158939719?
The IUPAC name of CID 158939719 (CID 158939719) is not available.
What is the SMILES notation for CID 158939719?
The canonical SMILES for CID 158939719 is C.C.CC.CC.CC.CC.CC.CCc1cc(C)ccc1C(O)c1ccc2c(c1)CCC2NC(=O)C(F)(F)F.CCc1cc(C)ccc1C=O.CCc1cc(C)ccc1Cc1ccc2c(c1)CCC2C.CCc1cc(C)ccc1Cc1ccc2c(c1)CCC2N.CCc1cc(C)ccc1Cc1ccc2c(c1)CCC2NC(=O)C(F)(F)F.O=C(NC1CCc2cc(Br)ccc21)C(F)(F)F.[B].[H][2H].
What is the InChIKey of CID 158939719?
The InChIKey is GNLLKVAVVFUFNP-HXQWUSOTSA-N. The full InChI is InChI=1S/C21H22F3NO2.C21H22F3NO.C20H24.C19H23N.C11H9BrF3NO.C10H12O.5C2H6.2CH4.B.H2/c1-3-13-10-12(2)4-7-17(13)19(26)15-5-8-16-14(11-15)6-9-18(16)25-20(27)21(22,23)24;1-3-15-10-13(2)4-6-16(15)11-14-5-8-18-17(12-14)7-9-19(18)25-20(26)21(22,23)24;1-4-17-11-14(2)5-8-18(17)12-16-7-10-20-15(3)6-9-19(20)13-16;1-3-15-10-13(2)4-6-16(15)11-14-5-8-18-17(12-14)7-9-19(18)20;12-7-2-3-8-6(5-7)1-4-9(8)16-10(17)11(13,14)15;1-3-9-6-8(2)4-5-10(9)7-11;5*1-2;;;;/h4-5,7-8,10-11,18-19,26H,3,6,9H2,1-2H3,(H,25,27);4-6,8,10,12,19H,3,7,9,11H2,1-2H3,(H,25,26);5,7-8,10-11,13,15H,4,6,9,12H2,1-3H3;4-6,8,10,12,19H,3,7,9,11,20H2,1-2H3;2-3,5,9H,1,4H2,(H,16,17);4-7H,3H2,1-2H3;5*1-2H3;2*1H4;;1H/i;;;;;;;;;;;;;;1+1.
What are the key properties of CID 158939719?
CID 158939719 has a molecular weight of 1921.20 g/mol, XLogP of 30.16, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158939719 is sourced from PubChem (CID 158939719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).