CID 157308126

C87H65BBrN10O4 — CID 157308126

IUPAC—
SMILESC.Cc1ccnc(-n2c3ccccc3c3ccc(Br)cc32)c1.Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-c5cnc(-c6cccc(Oc7ccc8c9ccccc9n(-c9cc(C)ccn9)c8c7)c6)cn5)c4)cc32)c1.Oc1cccc(-c2cnc(-c3cccc(O)c3)cn2)c1.[B]
InChIInChI=1S/C52H36N6O2.C18H13BrN2.C16H12N2O2.CH4.B/c1-33-21-23-53-51(25-33)57-47-15-5-3-13-41(47)43-19-17-39(29-49(43)57)59-37-11-7-9-35(27-37)45-31-56-46(32-55-45)36-10-8-12-38(28-36)60-40-18-20-44-42-14-4-6-16-48(42)58(50(44)30-40)52-26-34(2)22-24-54-52;1-12-8-9-20-18(10-12)21-16-5-3-2-4-14(16)15-7-6-13(19)11-17(15)21;19-13-5-1-3-11(7-13)15-9-18-16(10-17-15)12-4-2-6-14(20)8-12;;/h3-32H,1-2H3;2-11H,1H3;1-10,19-20H;1H4;
InChIKeyQYXJUGHSJVJIJR-UHFFFAOYSA-N
MW1405.26 g/mol
LogP21.72
Rot. Bonds11

About CID 157308126

CID 157308126 (PubChem CID 157308126) has the molecular formula C87H65BBrN10O4 and a molecular weight of 1405.26 g/mol.

Molecular Properties

Compound NameCID 157308126
PubChem CID157308126
Molecular FormulaC87H65BBrN10O4
Molecular Weight1405.26 g/mol
Exact Mass1403.45
IUPAC Name—
SMILESC.Cc1ccnc(-n2c3ccccc3c3ccc(Br)cc32)c1.Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-c5cnc(-c6cccc(Oc7ccc8c9ccccc9n(-c9cc(C)ccn9)c8c7)c6)cn5)c4)cc32)c1.Oc1cccc(-c2cnc(-c3cccc(O)c3)cn2)c1.[B]
InChIInChI=1S/C52H36N6O2.C18H13BrN2.C16H12N2O2.CH4.B/c1-33-21-23-53-51(25-33)57-47-15-5-3-13-41(47)43-19-17-39(29-49(43)57)59-37-11-7-9-35(27-37)45-31-56-46(32-55-45)36-10-8-12-38(28-36)60-40-18-20-44-42-14-4-6-16-48(42)58(50(44)30-40)52-26-34(2)22-24-54-52;1-12-8-9-20-18(10-12)21-16-5-3-2-4-14(16)15-7-6-13(19)11-17(15)21;19-13-5-1-3-11(7-13)15-9-18-16(10-17-15)12-4-2-6-14(20)8-12;;/h3-32H,1-2H3;2-11H,1H3;1-10,19-20H;1H4;
InChIKeyQYXJUGHSJVJIJR-UHFFFAOYSA-N
XLogP21.72
TPSA163.94 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.26
LogP ≤ 521.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157308126?
The IUPAC name of CID 157308126 (CID 157308126) is not available.
What is the SMILES notation for CID 157308126?
The canonical SMILES for CID 157308126 is C.Cc1ccnc(-n2c3ccccc3c3ccc(Br)cc32)c1.Cc1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-c5cnc(-c6cccc(Oc7ccc8c9ccccc9n(-c9cc(C)ccn9)c8c7)c6)cn5)c4)cc32)c1.Oc1cccc(-c2cnc(-c3cccc(O)c3)cn2)c1.[B].
What is the InChIKey of CID 157308126?
The InChIKey is QYXJUGHSJVJIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N6O2.C18H13BrN2.C16H12N2O2.CH4.B/c1-33-21-23-53-51(25-33)57-47-15-5-3-13-41(47)43-19-17-39(29-49(43)57)59-37-11-7-9-35(27-37)45-31-56-46(32-55-45)36-10-8-12-38(28-36)60-40-18-20-44-42-14-4-6-16-48(42)58(50(44)30-40)52-26-34(2)22-24-54-52;1-12-8-9-20-18(10-12)21-16-5-3-2-4-14(16)15-7-6-13(19)11-17(15)21;19-13-5-1-3-11(7-13)15-9-18-16(10-17-15)12-4-2-6-14(20)8-12;;/h3-32H,1-2H3;2-11H,1H3;1-10,19-20H;1H4;.
What are the key properties of CID 157308126?
CID 157308126 has a molecular weight of 1405.26 g/mol, XLogP of 21.72, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157308126 is sourced from PubChem (CID 157308126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).