CID 157132507

C36H37B2Br3N7O3 — CID 157132507

IUPAC—
SMILESBrc1cccc2[nH]ncc12.CC(=O)n1ncc2c(Br)cccc21.CC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.Cc1c(N)cccc1Br.[B]
InChIInChI=1S/C13H17BN2O2.C9H7BrN2O.C7H5BrN2.C7H8BrN.B/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;1-6(13)12-9-4-2-3-8(10)7(9)5-11-12;8-6-2-1-3-7-5(6)4-9-10-7;1-5-6(8)3-2-4-7(5)9;/h5-8H,1-4H3,(H,15,16);2-5H,1H3;1-4H,(H,9,10);2-4H,9H2,1H3;
InChIKeyCFZFQDNKHFDHHY-UHFFFAOYSA-N
MW877.07 g/mol
LogP8.61
Rot. Bonds1

About CID 157132507

CID 157132507 (PubChem CID 157132507) has the molecular formula C36H37B2Br3N7O3 and a molecular weight of 877.07 g/mol.

Molecular Properties

Compound NameCID 157132507
PubChem CID157132507
Molecular FormulaC36H37B2Br3N7O3
Molecular Weight877.07 g/mol
Exact Mass874.07
IUPAC Name—
SMILESBrc1cccc2[nH]ncc12.CC(=O)n1ncc2c(Br)cccc21.CC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.Cc1c(N)cccc1Br.[B]
InChIInChI=1S/C13H17BN2O2.C9H7BrN2O.C7H5BrN2.C7H8BrN.B/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;1-6(13)12-9-4-2-3-8(10)7(9)5-11-12;8-6-2-1-3-7-5(6)4-9-10-7;1-5-6(8)3-2-4-7(5)9;/h5-8H,1-4H3,(H,15,16);2-5H,1H3;1-4H,(H,9,10);2-4H,9H2,1H3;
InChIKeyCFZFQDNKHFDHHY-UHFFFAOYSA-N
XLogP8.61
TPSA136.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.07
LogP ≤ 58.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157132507?
The IUPAC name of CID 157132507 (CID 157132507) is not available.
What is the SMILES notation for CID 157132507?
The canonical SMILES for CID 157132507 is Brc1cccc2[nH]ncc12.CC(=O)n1ncc2c(Br)cccc21.CC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.Cc1c(N)cccc1Br.[B].
What is the InChIKey of CID 157132507?
The InChIKey is CFZFQDNKHFDHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O2.C9H7BrN2O.C7H5BrN2.C7H8BrN.B/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;1-6(13)12-9-4-2-3-8(10)7(9)5-11-12;8-6-2-1-3-7-5(6)4-9-10-7;1-5-6(8)3-2-4-7(5)9;/h5-8H,1-4H3,(H,15,16);2-5H,1H3;1-4H,(H,9,10);2-4H,9H2,1H3;.
What are the key properties of CID 157132507?
CID 157132507 has a molecular weight of 877.07 g/mol, XLogP of 8.61, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157132507 is sourced from PubChem (CID 157132507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).