CID 167551349

C97H103B2BrN10NaO8 — CID 167551349

IUPAC—
SMILESC.Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4C)cc3C=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4C)cc3CO)C2)nc1.Cc1ccccc1B(O)O.[B].[C-]#[N+]c1cc(-c2ccccc2C)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.[C-]#[N+]c1cc(Br)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.[H-].[Na+]
InChIInChI=1S/C24H23N3O.C24H26N2O2.C24H24N2O2.C17H16BrN3O.C7H9BO2.CH4.B.Na.H/c1-17-8-11-24(26-15-17)28-20-12-13-27(16-20)23-10-9-19(14-22(23)25-3)21-7-5-4-6-18(21)2;2*1-17-7-10-24(25-14-17)28-21-11-12-26(15-21)23-9-8-19(13-20(23)16-27)22-6-4-3-5-18(22)2;1-12-3-6-17(20-10-12)22-14-7-8-21(11-14)16-5-4-13(18)9-15(16)19-2;1-6-4-2-3-5-7(6)8(9)10;;;;/h4-11,14-15,20H,12-13,16H2,1-2H3;3-10,13-14,21,27H,11-12,15-16H2,1-2H3;3-10,13-14,16,21H,11-12,15H2,1-2H3;3-6,9-10,14H,7-8,11H2,1H3;2-5,9-10H,1H3;1H4;;;/q;;;;;;;+1;-1/t20-;2*21-;14-;;;;;/m0000...../s1
InChIKeyTUSAQOZTDDKKPK-DOTUMANQSA-N
MW1661.47 g/mol
LogP16.33
Rot. Bonds18

About CID 167551349

CID 167551349 (PubChem CID 167551349) has the molecular formula C97H103B2BrN10NaO8 and a molecular weight of 1661.47 g/mol.

Molecular Properties

Compound NameCID 167551349
PubChem CID167551349
Molecular FormulaC97H103B2BrN10NaO8
Molecular Weight1661.47 g/mol
Exact Mass1659.72
IUPAC Name—
SMILESC.Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4C)cc3C=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4C)cc3CO)C2)nc1.Cc1ccccc1B(O)O.[B].[C-]#[N+]c1cc(-c2ccccc2C)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.[C-]#[N+]c1cc(Br)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.[H-].[Na+]
InChIInChI=1S/C24H23N3O.C24H26N2O2.C24H24N2O2.C17H16BrN3O.C7H9BO2.CH4.B.Na.H/c1-17-8-11-24(26-15-17)28-20-12-13-27(16-20)23-10-9-19(14-22(23)25-3)21-7-5-4-6-18(21)2;2*1-17-7-10-24(25-14-17)28-21-11-12-26(15-21)23-9-8-19(13-20(23)16-27)22-6-4-3-5-18(22)2;1-12-3-6-17(20-10-12)22-14-7-8-21(11-14)16-5-4-13(18)9-15(16)19-2;1-6-4-2-3-5-7(6)8(9)10;;;;/h4-11,14-15,20H,12-13,16H2,1-2H3;3-10,13-14,21,27H,11-12,15-16H2,1-2H3;3-10,13-14,16,21H,11-12,15H2,1-2H3;3-6,9-10,14H,7-8,11H2,1H3;2-5,9-10H,1H3;1H4;;;/q;;;;;;;+1;-1/t20-;2*21-;14-;;;;;/m0000...../s1
InChIKeyTUSAQOZTDDKKPK-DOTUMANQSA-N
XLogP16.33
TPSA187.92 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001661.47
LogP ≤ 516.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167551349?
The IUPAC name of CID 167551349 (CID 167551349) is not available.
What is the SMILES notation for CID 167551349?
The canonical SMILES for CID 167551349 is C.Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4C)cc3C=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4C)cc3CO)C2)nc1.Cc1ccccc1B(O)O.[B].[C-]#[N+]c1cc(-c2ccccc2C)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.[C-]#[N+]c1cc(Br)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.[H-].[Na+].
What is the InChIKey of CID 167551349?
The InChIKey is TUSAQOZTDDKKPK-DOTUMANQSA-N. The full InChI is InChI=1S/C24H23N3O.C24H26N2O2.C24H24N2O2.C17H16BrN3O.C7H9BO2.CH4.B.Na.H/c1-17-8-11-24(26-15-17)28-20-12-13-27(16-20)23-10-9-19(14-22(23)25-3)21-7-5-4-6-18(21)2;2*1-17-7-10-24(25-14-17)28-21-11-12-26(15-21)23-9-8-19(13-20(23)16-27)22-6-4-3-5-18(22)2;1-12-3-6-17(20-10-12)22-14-7-8-21(11-14)16-5-4-13(18)9-15(16)19-2;1-6-4-2-3-5-7(6)8(9)10;;;;/h4-11,14-15,20H,12-13,16H2,1-2H3;3-10,13-14,21,27H,11-12,15-16H2,1-2H3;3-10,13-14,16,21H,11-12,15H2,1-2H3;3-6,9-10,14H,7-8,11H2,1H3;2-5,9-10H,1H3;1H4;;;/q;;;;;;;+1;-1/t20-;2*21-;14-;;;;;/m0000...../s1.
What are the key properties of CID 167551349?
CID 167551349 has a molecular weight of 1661.47 g/mol, XLogP of 16.33, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167551349 is sourced from PubChem (CID 167551349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).