CID 167651698

C94H95BBrCl3F6N15O13V — CID 167651698

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccn[nH]1.CN1CCC2(CC1)C(=O)Nc1cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c12.COc1ccc(CN2C(=O)C3(CCN(C)CC3)c3c(-c4ccn[nH]4)cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc32)cc1.COc1ccc(CN2C(=O)C3(CCN(C)CC3)c3c(Br)cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc32)cc1.[V]
InChIInChI=1S/C32H30ClF2N5O4.C29H27BrClF2N3O4.C24H22ClF2N5O3.C9H16BN2O2.V/c1-39-15-12-31(13-16-39)28-25(26-11-14-36-38-26)17-21(29(41)37-22-5-9-24(10-6-22)44-32(33,34)35)18-27(28)40(30(31)42)19-20-3-7-23(43-2)8-4-20;1-35-13-11-28(12-14-35)25-23(30)15-19(26(37)34-20-5-9-22(10-6-20)40-29(31,32)33)16-24(25)36(27(28)38)17-18-3-7-21(39-2)8-4-18;1-32-10-7-23(8-11-32)20-17(18-6-9-28-31-18)12-14(13-19(20)30-22(23)34)21(33)29-15-2-4-16(5-3-15)35-24(25,26)27;1-8(2,13)9(3,4)14-10-7-5-6-11-12-7;/h3-11,14,17-18H,12-13,15-16,19H2,1-2H3,(H,36,38)(H,37,41);3-10,15-16H,11-14,17H2,1-2H3,(H,34,37);2-6,9,12-13H,7-8,10-11H2,1H3,(H,28,31)(H,29,33)(H,30,34);5-6,13H,1-4H3,(H,11,12);
InChIKeyNBOKUZSLNUJXAW-UHFFFAOYSA-N
MW2004.89 g/mol
LogP17.03
Rot. Bonds24

About CID 167651698

CID 167651698 (PubChem CID 167651698) has the molecular formula C94H95BBrCl3F6N15O13V and a molecular weight of 2004.89 g/mol.

Molecular Properties

Compound NameCID 167651698
PubChem CID167651698
Molecular FormulaC94H95BBrCl3F6N15O13V
Molecular Weight2004.89 g/mol
Exact Mass2001.49
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccn[nH]1.CN1CCC2(CC1)C(=O)Nc1cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c12.COc1ccc(CN2C(=O)C3(CCN(C)CC3)c3c(-c4ccn[nH]4)cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc32)cc1.COc1ccc(CN2C(=O)C3(CCN(C)CC3)c3c(Br)cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc32)cc1.[V]
InChIInChI=1S/C32H30ClF2N5O4.C29H27BrClF2N3O4.C24H22ClF2N5O3.C9H16BN2O2.V/c1-39-15-12-31(13-16-39)28-25(26-11-14-36-38-26)17-21(29(41)37-22-5-9-24(10-6-22)44-32(33,34)35)18-27(28)40(30(31)42)19-20-3-7-23(43-2)8-4-20;1-35-13-11-28(12-14-35)25-23(30)15-19(26(37)34-20-5-9-22(10-6-20)40-29(31,32)33)16-24(25)36(27(28)38)17-18-3-7-21(39-2)8-4-18;1-32-10-7-23(8-11-32)20-17(18-6-9-28-31-18)12-14(13-19(20)30-22(23)34)21(33)29-15-2-4-16(5-3-15)35-24(25,26)27;1-8(2,13)9(3,4)14-10-7-5-6-11-12-7;/h3-11,14,17-18H,12-13,15-16,19H2,1-2H3,(H,36,38)(H,37,41);3-10,15-16H,11-14,17H2,1-2H3,(H,34,37);2-6,9,12-13H,7-8,10-11H2,1H3,(H,28,31)(H,29,33)(H,30,34);5-6,13H,1-4H3,(H,11,12);
InChIKeyNBOKUZSLNUJXAW-UHFFFAOYSA-N
XLogP17.03
TPSA328.39 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002004.89
LogP ≤ 517.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167651698?
The IUPAC name of CID 167651698 (CID 167651698) is not available.
What is the SMILES notation for CID 167651698?
The canonical SMILES for CID 167651698 is CC(C)(O)C(C)(C)O[B]c1ccn[nH]1.CN1CCC2(CC1)C(=O)Nc1cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c12.COc1ccc(CN2C(=O)C3(CCN(C)CC3)c3c(-c4ccn[nH]4)cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc32)cc1.COc1ccc(CN2C(=O)C3(CCN(C)CC3)c3c(Br)cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc32)cc1.[V].
What is the InChIKey of CID 167651698?
The InChIKey is NBOKUZSLNUJXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF2N5O4.C29H27BrClF2N3O4.C24H22ClF2N5O3.C9H16BN2O2.V/c1-39-15-12-31(13-16-39)28-25(26-11-14-36-38-26)17-21(29(41)37-22-5-9-24(10-6-22)44-32(33,34)35)18-27(28)40(30(31)42)19-20-3-7-23(43-2)8-4-20;1-35-13-11-28(12-14-35)25-23(30)15-19(26(37)34-20-5-9-22(10-6-20)40-29(31,32)33)16-24(25)36(27(28)38)17-18-3-7-21(39-2)8-4-18;1-32-10-7-23(8-11-32)20-17(18-6-9-28-31-18)12-14(13-19(20)30-22(23)34)21(33)29-15-2-4-16(5-3-15)35-24(25,26)27;1-8(2,13)9(3,4)14-10-7-5-6-11-12-7;/h3-11,14,17-18H,12-13,15-16,19H2,1-2H3,(H,36,38)(H,37,41);3-10,15-16H,11-14,17H2,1-2H3,(H,34,37);2-6,9,12-13H,7-8,10-11H2,1H3,(H,28,31)(H,29,33)(H,30,34);5-6,13H,1-4H3,(H,11,12);.
What are the key properties of CID 167651698?
CID 167651698 has a molecular weight of 2004.89 g/mol, XLogP of 17.03, 24 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167651698 is sourced from PubChem (CID 167651698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).