CID 164967132

C85H73BF3IN15O8 — CID 164967132

IUPAC—
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cnn(C)c4)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(O[B]O)cc12.COC(=O)c1cnc(N)c2[nH]c(-c3cccc(-c4cnn(C)c4)c3F)cc12.Cn1cc(-c2cccc(I)c2F)cn1
InChIInChI=1S/C33H28FN5O2.C23H21BN3O4.C19H16FN5O2.C10H8FIN2/c1-38-21-24(17-36-38)25-14-9-15-26(30(25)34)29-16-27-28(33(40)41-2)18-35-32(31(27)37-29)39(19-22-10-5-3-6-11-22)20-23-12-7-4-8-13-23;1-30-23(28)19-13-25-22(21-18(19)12-20(26-21)31-24-29)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;1-25-9-10(7-23-25)11-4-3-5-12(16(11)20)15-6-13-14(19(26)27-2)8-22-18(21)17(13)24-15;1-14-6-7(5-13-14)8-3-2-4-9(12)10(8)11/h3-18,21,37H,19-20H2,1-2H3;2-13,26,29H,14-15H2,1H3;3-9,24H,1-2H3,(H2,21,22);2-6H,1H3
InChIKeyZOKIIJPFVBCUJZ-UHFFFAOYSA-N
MW1627.33 g/mol
LogP16.19
Rot. Bonds20

About CID 164967132

CID 164967132 (PubChem CID 164967132) has the molecular formula C85H73BF3IN15O8 and a molecular weight of 1627.33 g/mol.

Molecular Properties

Compound NameCID 164967132
PubChem CID164967132
Molecular FormulaC85H73BF3IN15O8
Molecular Weight1627.33 g/mol
Exact Mass1626.49
IUPAC Name—
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cnn(C)c4)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(O[B]O)cc12.COC(=O)c1cnc(N)c2[nH]c(-c3cccc(-c4cnn(C)c4)c3F)cc12.Cn1cc(-c2cccc(I)c2F)cn1
InChIInChI=1S/C33H28FN5O2.C23H21BN3O4.C19H16FN5O2.C10H8FIN2/c1-38-21-24(17-36-38)25-14-9-15-26(30(25)34)29-16-27-28(33(40)41-2)18-35-32(31(27)37-29)39(19-22-10-5-3-6-11-22)20-23-12-7-4-8-13-23;1-30-23(28)19-13-25-22(21-18(19)12-20(26-21)31-24-29)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;1-25-9-10(7-23-25)11-4-3-5-12(16(11)20)15-6-13-14(19(26)27-2)8-22-18(21)17(13)24-15;1-14-6-7(5-13-14)8-3-2-4-9(12)10(8)11/h3-18,21,37H,19-20H2,1-2H3;2-13,26,29H,14-15H2,1H3;3-9,24H,1-2H3,(H2,21,22);2-6H,1H3
InChIKeyZOKIIJPFVBCUJZ-UHFFFAOYSA-N
XLogP16.19
TPSA280.36 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001627.33
LogP ≤ 516.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164967132?
The IUPAC name of CID 164967132 (CID 164967132) is not available.
What is the SMILES notation for CID 164967132?
The canonical SMILES for CID 164967132 is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cnn(C)c4)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(O[B]O)cc12.COC(=O)c1cnc(N)c2[nH]c(-c3cccc(-c4cnn(C)c4)c3F)cc12.Cn1cc(-c2cccc(I)c2F)cn1.
What is the InChIKey of CID 164967132?
The InChIKey is ZOKIIJPFVBCUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5O2.C23H21BN3O4.C19H16FN5O2.C10H8FIN2/c1-38-21-24(17-36-38)25-14-9-15-26(30(25)34)29-16-27-28(33(40)41-2)18-35-32(31(27)37-29)39(19-22-10-5-3-6-11-22)20-23-12-7-4-8-13-23;1-30-23(28)19-13-25-22(21-18(19)12-20(26-21)31-24-29)27(14-16-8-4-2-5-9-16)15-17-10-6-3-7-11-17;1-25-9-10(7-23-25)11-4-3-5-12(16(11)20)15-6-13-14(19(26)27-2)8-22-18(21)17(13)24-15;1-14-6-7(5-13-14)8-3-2-4-9(12)10(8)11/h3-18,21,37H,19-20H2,1-2H3;2-13,26,29H,14-15H2,1H3;3-9,24H,1-2H3,(H2,21,22);2-6H,1H3.
What are the key properties of CID 164967132?
CID 164967132 has a molecular weight of 1627.33 g/mol, XLogP of 16.19, 20 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164967132 is sourced from PubChem (CID 164967132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).