CID 157387234

C89H67In5N5O10 — CID 157387234

IUPAC—
SMILESCc1ccc(O[In]Oc2cccc3cccnc23)cc1.Cc1ccccc1O[In]Oc1cccc2cccnc12.c1ccc(-c2ccc(O[In]Oc3cccc4cccnc34)cc2)cc1.c1ccc(-c2cccc(O[In]Oc3cccc4cccnc34)c2)cc1.c1ccc(O[In]Oc2cccc3cccnc23)cc1
InChIInChI=1S/2C12H10O.5C9H7NO.2C7H8O.C6H6O.5In/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;5*11-8-5-1-3-7-4-2-6-10-9(7)8;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;7-6-4-2-1-3-5-6;;;;;/h2*1-9,13H;5*1-6,11H;2*2-5,8H,1H3;1-5,7H;;;;;/q;;;;;;;;;;5*+2/p-10
InChIKeyBLORLHGZZGTMMI-UHFFFAOYSA-D
MW1940.63 g/mol
LogP20.08
Rot. Bonds22

About CID 157387234

CID 157387234 (PubChem CID 157387234) has the molecular formula C89H67In5N5O10 and a molecular weight of 1940.63 g/mol.

Molecular Properties

Compound NameCID 157387234
PubChem CID157387234
Molecular FormulaC89H67In5N5O10
Molecular Weight1940.63 g/mol
Exact Mass1940.01
IUPAC Name—
SMILESCc1ccc(O[In]Oc2cccc3cccnc23)cc1.Cc1ccccc1O[In]Oc1cccc2cccnc12.c1ccc(-c2ccc(O[In]Oc3cccc4cccnc34)cc2)cc1.c1ccc(-c2cccc(O[In]Oc3cccc4cccnc34)c2)cc1.c1ccc(O[In]Oc2cccc3cccnc23)cc1
InChIInChI=1S/2C12H10O.5C9H7NO.2C7H8O.C6H6O.5In/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;5*11-8-5-1-3-7-4-2-6-10-9(7)8;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;7-6-4-2-1-3-5-6;;;;;/h2*1-9,13H;5*1-6,11H;2*2-5,8H,1H3;1-5,7H;;;;;/q;;;;;;;;;;5*+2/p-10
InChIKeyBLORLHGZZGTMMI-UHFFFAOYSA-D
XLogP20.08
TPSA156.75 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001940.63
LogP ≤ 520.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of CID 157387234?
The IUPAC name of CID 157387234 (CID 157387234) is not available.
What is the SMILES notation for CID 157387234?
The canonical SMILES for CID 157387234 is Cc1ccc(O[In]Oc2cccc3cccnc23)cc1.Cc1ccccc1O[In]Oc1cccc2cccnc12.c1ccc(-c2ccc(O[In]Oc3cccc4cccnc34)cc2)cc1.c1ccc(-c2cccc(O[In]Oc3cccc4cccnc34)c2)cc1.c1ccc(O[In]Oc2cccc3cccnc23)cc1.
What is the InChIKey of CID 157387234?
The InChIKey is BLORLHGZZGTMMI-UHFFFAOYSA-D. The full InChI is InChI=1S/2C12H10O.5C9H7NO.2C7H8O.C6H6O.5In/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;5*11-8-5-1-3-7-4-2-6-10-9(7)8;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;7-6-4-2-1-3-5-6;;;;;/h2*1-9,13H;5*1-6,11H;2*2-5,8H,1H3;1-5,7H;;;;;/q;;;;;;;;;;5*+2/p-10.
What are the key properties of CID 157387234?
CID 157387234 has a molecular weight of 1940.63 g/mol, XLogP of 20.08, 22 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157387234 is sourced from PubChem (CID 157387234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).