CID 158266929

C67H66BBrClF4N7O5U — CID 158266929

IUPAC—
SMILESCCc1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc3ccncc3c2)c1.Clc1nccc2ccc(Br)cc12.O=C(O)c1ccc2ccncc2c1.[3H][B].[U]
InChIInChI=1S/C29H29F2N3O2.C19H24F2N2O.C10H7NO2.C9H5BrClN.BH.U/c1-2-19-4-3-5-20(10-19)16-33-18-28(35)27(13-21-11-25(30)15-26(31)12-21)34-29(36)23-7-6-22-8-9-32-17-24(22)14-23;1-2-13-4-3-5-14(6-13)11-23-12-19(24)18(22)9-15-7-16(20)10-17(21)8-15;12-10(13)8-2-1-7-3-4-11-6-9(7)5-8;10-7-2-1-6-3-4-12-9(11)8(6)5-7;;/h3-12,14-15,17,27-28,33,35H,2,13,16,18H2,1H3,(H,34,36);3-8,10,18-19,23-24H,2,9,11-12,22H2,1H3;1-6H,(H,12,13);1-5H;1H;/t27-,28+;18-,19+;;;;/m00..../s1/i;;;;1T;
InChIKeyGHWATMSPKFAUON-PHNVBFFOSA-N
MW1491.51 g/mol
LogP12.05
Rot. Bonds19

About CID 158266929

CID 158266929 (PubChem CID 158266929) has the molecular formula C67H66BBrClF4N7O5U and a molecular weight of 1491.51 g/mol.

Molecular Properties

Compound NameCID 158266929
PubChem CID158266929
Molecular FormulaC67H66BBrClF4N7O5U
Molecular Weight1491.51 g/mol
Exact Mass1489.46
IUPAC Name—
SMILESCCc1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc3ccncc3c2)c1.Clc1nccc2ccc(Br)cc12.O=C(O)c1ccc2ccncc2c1.[3H][B].[U]
InChIInChI=1S/C29H29F2N3O2.C19H24F2N2O.C10H7NO2.C9H5BrClN.BH.U/c1-2-19-4-3-5-20(10-19)16-33-18-28(35)27(13-21-11-25(30)15-26(31)12-21)34-29(36)23-7-6-22-8-9-32-17-24(22)14-23;1-2-13-4-3-5-14(6-13)11-23-12-19(24)18(22)9-15-7-16(20)10-17(21)8-15;12-10(13)8-2-1-7-3-4-11-6-9(7)5-8;10-7-2-1-6-3-4-12-9(11)8(6)5-7;;/h3-12,14-15,17,27-28,33,35H,2,13,16,18H2,1H3,(H,34,36);3-8,10,18-19,23-24H,2,9,11-12,22H2,1H3;1-6H,(H,12,13);1-5H;1H;/t27-,28+;18-,19+;;;;/m00..../s1/i;;;;1T;
InChIKeyGHWATMSPKFAUON-PHNVBFFOSA-N
XLogP12.05
TPSA195.61 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001491.51
LogP ≤ 512.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158266929?
The IUPAC name of CID 158266929 (CID 158266929) is not available.
What is the SMILES notation for CID 158266929?
The canonical SMILES for CID 158266929 is CCc1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc3ccncc3c2)c1.Clc1nccc2ccc(Br)cc12.O=C(O)c1ccc2ccncc2c1.[3H][B].[U].
What is the InChIKey of CID 158266929?
The InChIKey is GHWATMSPKFAUON-PHNVBFFOSA-N. The full InChI is InChI=1S/C29H29F2N3O2.C19H24F2N2O.C10H7NO2.C9H5BrClN.BH.U/c1-2-19-4-3-5-20(10-19)16-33-18-28(35)27(13-21-11-25(30)15-26(31)12-21)34-29(36)23-7-6-22-8-9-32-17-24(22)14-23;1-2-13-4-3-5-14(6-13)11-23-12-19(24)18(22)9-15-7-16(20)10-17(21)8-15;12-10(13)8-2-1-7-3-4-11-6-9(7)5-8;10-7-2-1-6-3-4-12-9(11)8(6)5-7;;/h3-12,14-15,17,27-28,33,35H,2,13,16,18H2,1H3,(H,34,36);3-8,10,18-19,23-24H,2,9,11-12,22H2,1H3;1-6H,(H,12,13);1-5H;1H;/t27-,28+;18-,19+;;;;/m00..../s1/i;;;;1T;.
What are the key properties of CID 158266929?
CID 158266929 has a molecular weight of 1491.51 g/mol, XLogP of 12.05, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158266929 is sourced from PubChem (CID 158266929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).