CID 157122205

C90H66BBr2I3N5 — CID 157122205

IUPAC—
SMILESBrc1ccc(-n2c3ccccc3c3ccccc32)cc1.Brc1ccc(I)cc1.C.I.I.[B].c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)n2)cc1.c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C52H34N4.C18H12BrN.C13H10.C6H4BrI.CH4.B.2HI/c1-3-14-35(15-4-1)46-34-47(36-16-5-2-6-17-36)54-52(53-46)39-19-13-18-37(32-39)38-26-31-51-45(33-38)44-22-9-12-25-50(44)56(51)41-29-27-40(28-30-41)55-48-23-10-7-20-42(48)43-21-8-11-24-49(43)55;19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;7-5-1-3-6(8)4-2-5;;;;/h1-34H;1-12H;1-8H,9H2;1-4H;1H4;;2*1H
InChIKeyJIEVGMBWZRMOPL-UHFFFAOYSA-N
MW1768.88 g/mol
LogP26.69
Rot. Bonds7

About CID 157122205

CID 157122205 (PubChem CID 157122205) has the molecular formula C90H66BBr2I3N5 and a molecular weight of 1768.88 g/mol.

Molecular Properties

Compound NameCID 157122205
PubChem CID157122205
Molecular FormulaC90H66BBr2I3N5
Molecular Weight1768.88 g/mol
Exact Mass1766.09
IUPAC Name—
SMILESBrc1ccc(-n2c3ccccc3c3ccccc32)cc1.Brc1ccc(I)cc1.C.I.I.[B].c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)n2)cc1.c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C52H34N4.C18H12BrN.C13H10.C6H4BrI.CH4.B.2HI/c1-3-14-35(15-4-1)46-34-47(36-16-5-2-6-17-36)54-52(53-46)39-19-13-18-37(32-39)38-26-31-51-45(33-38)44-22-9-12-25-50(44)56(51)41-29-27-40(28-30-41)55-48-23-10-7-20-42(48)43-21-8-11-24-49(43)55;19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;7-5-1-3-6(8)4-2-5;;;;/h1-34H;1-12H;1-8H,9H2;1-4H;1H4;;2*1H
InChIKeyJIEVGMBWZRMOPL-UHFFFAOYSA-N
XLogP26.69
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001768.88
LogP ≤ 526.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 157122205?
The IUPAC name of CID 157122205 (CID 157122205) is not available.
What is the SMILES notation for CID 157122205?
The canonical SMILES for CID 157122205 is Brc1ccc(-n2c3ccccc3c3ccccc32)cc1.Brc1ccc(I)cc1.C.I.I.[B].c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3)n2)cc1.c1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of CID 157122205?
The InChIKey is JIEVGMBWZRMOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4.C18H12BrN.C13H10.C6H4BrI.CH4.B.2HI/c1-3-14-35(15-4-1)46-34-47(36-16-5-2-6-17-36)54-52(53-46)39-19-13-18-37(32-39)38-26-31-51-45(33-38)44-22-9-12-25-50(44)56(51)41-29-27-40(28-30-41)55-48-23-10-7-20-42(48)43-21-8-11-24-49(43)55;19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;7-5-1-3-6(8)4-2-5;;;;/h1-34H;1-12H;1-8H,9H2;1-4H;1H4;;2*1H.
What are the key properties of CID 157122205?
CID 157122205 has a molecular weight of 1768.88 g/mol, XLogP of 26.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157122205 is sourced from PubChem (CID 157122205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).