CID 161303027

C69H75BBrCl2F4N16O14 — CID 161303027

IUPAC—
SMILESBr.C.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)CCCc3nn[nH]n3)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)Oc3ccc([N+](=O)[O-])cc3)ccc12.CC1CCCO1.NCCc1nn[nH]n1.[B]
InChIInChI=1S/C31H25ClF2N4O8.C29H28ClF2N7O5.C5H10O.C3H7N5.CH4.B.BrH/c1-17(39)24-15-36(26-12-22(9-10-23(24)26)46-31(42)45-21-7-5-20(6-8-21)38(43)44)16-28(40)37-14-19(33)11-27(37)30(41)35-13-18-3-2-4-25(32)29(18)34;1-16(40)21-14-38(23-11-19(8-9-20(21)23)44-27(42)7-3-6-25-34-36-37-35-25)15-26(41)39-13-18(31)10-24(39)29(43)33-12-17-4-2-5-22(30)28(17)32;1-5-3-2-4-6-5;4-2-1-3-5-7-8-6-3;;;/h2-10,12,15,19,27H,11,13-14,16H2,1H3,(H,35,41);2,4-5,8-9,11,14,18,24H,3,6-7,10,12-13,15H2,1H3,(H,33,43)(H,34,35,36,37);5H,2-4H2,1H3;1-2,4H2,(H,5,6,7,8);1H4;;1H/t19-,27+;18-,24+;;;;;/m11...../s1
InChIKeyJQYHQUIOVAURTC-ZERIYOOVSA-N
MW1590.07 g/mol
LogP9.43
Rot. Bonds22

About CID 161303027

CID 161303027 (PubChem CID 161303027) has the molecular formula C69H75BBrCl2F4N16O14 and a molecular weight of 1590.07 g/mol.

Molecular Properties

Compound NameCID 161303027
PubChem CID161303027
Molecular FormulaC69H75BBrCl2F4N16O14
Molecular Weight1590.07 g/mol
Exact Mass1587.42
IUPAC Name—
SMILESBr.C.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)CCCc3nn[nH]n3)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)Oc3ccc([N+](=O)[O-])cc3)ccc12.CC1CCCO1.NCCc1nn[nH]n1.[B]
InChIInChI=1S/C31H25ClF2N4O8.C29H28ClF2N7O5.C5H10O.C3H7N5.CH4.B.BrH/c1-17(39)24-15-36(26-12-22(9-10-23(24)26)46-31(42)45-21-7-5-20(6-8-21)38(43)44)16-28(40)37-14-19(33)11-27(37)30(41)35-13-18-3-2-4-25(32)29(18)34;1-16(40)21-14-38(23-11-19(8-9-20(21)23)44-27(42)7-3-6-25-34-36-37-35-25)15-26(41)39-13-18(31)10-24(39)29(43)33-12-17-4-2-5-22(30)28(17)32;1-5-3-2-4-6-5;4-2-1-3-5-7-8-6-3;;;/h2-10,12,15,19,27H,11,13-14,16H2,1H3,(H,35,41);2,4-5,8-9,11,14,18,24H,3,6-7,10,12-13,15H2,1H3,(H,33,43)(H,34,35,36,37);5H,2-4H2,1H3;1-2,4H2,(H,5,6,7,8);1H4;;1H/t19-,27+;18-,24+;;;;;/m11...../s1
InChIKeyJQYHQUIOVAURTC-ZERIYOOVSA-N
XLogP9.43
TPSA391.96 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001590.07
LogP ≤ 59.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161303027?
The IUPAC name of CID 161303027 (CID 161303027) is not available.
What is the SMILES notation for CID 161303027?
The canonical SMILES for CID 161303027 is Br.C.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)CCCc3nn[nH]n3)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)Oc3ccc([N+](=O)[O-])cc3)ccc12.CC1CCCO1.NCCc1nn[nH]n1.[B].
What is the InChIKey of CID 161303027?
The InChIKey is JQYHQUIOVAURTC-ZERIYOOVSA-N. The full InChI is InChI=1S/C31H25ClF2N4O8.C29H28ClF2N7O5.C5H10O.C3H7N5.CH4.B.BrH/c1-17(39)24-15-36(26-12-22(9-10-23(24)26)46-31(42)45-21-7-5-20(6-8-21)38(43)44)16-28(40)37-14-19(33)11-27(37)30(41)35-13-18-3-2-4-25(32)29(18)34;1-16(40)21-14-38(23-11-19(8-9-20(21)23)44-27(42)7-3-6-25-34-36-37-35-25)15-26(41)39-13-18(31)10-24(39)29(43)33-12-17-4-2-5-22(30)28(17)32;1-5-3-2-4-6-5;4-2-1-3-5-7-8-6-3;;;/h2-10,12,15,19,27H,11,13-14,16H2,1H3,(H,35,41);2,4-5,8-9,11,14,18,24H,3,6-7,10,12-13,15H2,1H3,(H,33,43)(H,34,35,36,37);5H,2-4H2,1H3;1-2,4H2,(H,5,6,7,8);1H4;;1H/t19-,27+;18-,24+;;;;;/m11...../s1.
What are the key properties of CID 161303027?
CID 161303027 has a molecular weight of 1590.07 g/mol, XLogP of 9.43, 22 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161303027 is sourced from PubChem (CID 161303027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).