CID 158006178

C120H103BF31I5N17O7 — CID 158006178

IUPAC—
SMILESC.C.CCC(C)(CN)c1cccc(-c2ccnc3n[nH]c(C(F)(F)F)c23)c1.CCC(C)(CNC(=O)OC(C)(C)C)c1cccc(-c2ccnc3c2c(C(F)(F)F)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.F.FC(F)(F)c1[nH]nc2nccc(I)c12.FC(F)(F)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2nccc(I)c12.O=C(c1c(I)ccnc1F)C(F)(F)F.O=CC(F)(F)F.O=CC(F)(F)F.OC(c1c(I)ccnc1F)C(F)(F)F.OC(c1c(I)ccnc1F)C(F)(F)F.[B].[H][2H]
InChIInChI=1S/C42H41F3N4O2.C26H17F3IN3.C18H19F3N4.2C7H4F4INO.C7H2F4INO.C7H3F3IN3.2C2HF3O.2CH4.B.FH.H2/c1-6-40(5,28-47-38(50)51-39(2,3)4)33-24-16-17-29(27-33)34-25-26-46-37-35(34)36(42(43,44)45)48-49(37)41(30-18-10-7-11-19-30,31-20-12-8-13-21-31)32-22-14-9-15-23-32;27-26(28,29)23-22-21(30)16-17-31-24(22)33(32-23)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-3-17(2,10-22)12-6-4-5-11(9-12)13-7-8-23-16-14(13)15(24-25-16)18(19,20)21;3*8-6-4(3(12)1-2-13-6)5(14)7(9,10)11;8-7(9,10)5-4-3(11)1-2-12-6(4)14-13-5;2*3-2(4,5)1-6;;;;;/h7-27H,6,28H2,1-5H3,(H,47,50);1-17H;4-9H,3,10,22H2,1-2H3,(H,23,24,25);2*1-2,5,14H;1-2H;1-2H,(H,12,13,14);2*1H;2*1H4;;2*1H/i;;;;;;;;;;;;;1+1
InChIKeyPHXMZQNKXFTFCN-RKKUYXDDSA-N
MW3130.53 g/mol
LogP34.09
Rot. Bonds20

About CID 158006178

CID 158006178 (PubChem CID 158006178) has the molecular formula C120H103BF31I5N17O7 and a molecular weight of 3130.53 g/mol.

Molecular Properties

Compound NameCID 158006178
PubChem CID158006178
Molecular FormulaC120H103BF31I5N17O7
Molecular Weight3130.53 g/mol
Exact Mass3129.31
IUPAC Name—
SMILESC.C.CCC(C)(CN)c1cccc(-c2ccnc3n[nH]c(C(F)(F)F)c23)c1.CCC(C)(CNC(=O)OC(C)(C)C)c1cccc(-c2ccnc3c2c(C(F)(F)F)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.F.FC(F)(F)c1[nH]nc2nccc(I)c12.FC(F)(F)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2nccc(I)c12.O=C(c1c(I)ccnc1F)C(F)(F)F.O=CC(F)(F)F.O=CC(F)(F)F.OC(c1c(I)ccnc1F)C(F)(F)F.OC(c1c(I)ccnc1F)C(F)(F)F.[B].[H][2H]
InChIInChI=1S/C42H41F3N4O2.C26H17F3IN3.C18H19F3N4.2C7H4F4INO.C7H2F4INO.C7H3F3IN3.2C2HF3O.2CH4.B.FH.H2/c1-6-40(5,28-47-38(50)51-39(2,3)4)33-24-16-17-29(27-33)34-25-26-46-37-35(34)36(42(43,44)45)48-49(37)41(30-18-10-7-11-19-30,31-20-12-8-13-21-31)32-22-14-9-15-23-32;27-26(28,29)23-22-21(30)16-17-31-24(22)33(32-23)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-3-17(2,10-22)12-6-4-5-11(9-12)13-7-8-23-16-14(13)15(24-25-16)18(19,20)21;3*8-6-4(3(12)1-2-13-6)5(14)7(9,10)11;8-7(9,10)5-4-3(11)1-2-12-6(4)14-13-5;2*3-2(4,5)1-6;;;;;/h7-27H,6,28H2,1-5H3,(H,47,50);1-17H;4-9H,3,10,22H2,1-2H3,(H,23,24,25);2*1-2,5,14H;1-2H;1-2H,(H,12,13,14);2*1H;2*1H4;;2*1H/i;;;;;;;;;;;;;1+1
InChIKeyPHXMZQNKXFTFCN-RKKUYXDDSA-N
XLogP34.09
TPSA339.25 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003130.53
LogP ≤ 534.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158006178?
The IUPAC name of CID 158006178 (CID 158006178) is not available.
What is the SMILES notation for CID 158006178?
The canonical SMILES for CID 158006178 is C.C.CCC(C)(CN)c1cccc(-c2ccnc3n[nH]c(C(F)(F)F)c23)c1.CCC(C)(CNC(=O)OC(C)(C)C)c1cccc(-c2ccnc3c2c(C(F)(F)F)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.F.FC(F)(F)c1[nH]nc2nccc(I)c12.FC(F)(F)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2nccc(I)c12.O=C(c1c(I)ccnc1F)C(F)(F)F.O=CC(F)(F)F.O=CC(F)(F)F.OC(c1c(I)ccnc1F)C(F)(F)F.OC(c1c(I)ccnc1F)C(F)(F)F.[B].[H][2H].
What is the InChIKey of CID 158006178?
The InChIKey is PHXMZQNKXFTFCN-RKKUYXDDSA-N. The full InChI is InChI=1S/C42H41F3N4O2.C26H17F3IN3.C18H19F3N4.2C7H4F4INO.C7H2F4INO.C7H3F3IN3.2C2HF3O.2CH4.B.FH.H2/c1-6-40(5,28-47-38(50)51-39(2,3)4)33-24-16-17-29(27-33)34-25-26-46-37-35(34)36(42(43,44)45)48-49(37)41(30-18-10-7-11-19-30,31-20-12-8-13-21-31)32-22-14-9-15-23-32;27-26(28,29)23-22-21(30)16-17-31-24(22)33(32-23)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-3-17(2,10-22)12-6-4-5-11(9-12)13-7-8-23-16-14(13)15(24-25-16)18(19,20)21;3*8-6-4(3(12)1-2-13-6)5(14)7(9,10)11;8-7(9,10)5-4-3(11)1-2-12-6(4)14-13-5;2*3-2(4,5)1-6;;;;;/h7-27H,6,28H2,1-5H3,(H,47,50);1-17H;4-9H,3,10,22H2,1-2H3,(H,23,24,25);2*1-2,5,14H;1-2H;1-2H,(H,12,13,14);2*1H;2*1H4;;2*1H/i;;;;;;;;;;;;;1+1.
What are the key properties of CID 158006178?
CID 158006178 has a molecular weight of 3130.53 g/mol, XLogP of 34.09, 20 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158006178 is sourced from PubChem (CID 158006178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).