CID 158803139

C51H63B2BrN9O2S2U — CID 158803139

IUPAC—
SMILESC=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1c(N)cnc2ccccc12.CC(C)c1c(N)cnc2ccccc12.Nc1cnc2ccccc2c1.Nc1cnc2ccccc2c1Br.S.[B]=NS.[H][3H].[U]
InChIInChI=1S/C12H14N2.C12H12N2.C9H17BO2.C9H7BrN2.C9H8N2.BHNS.H2S.U.H2/c2*1-8(2)12-9-5-3-4-6-11(9)14-7-10(12)13;1-7(2)10-11-8(3,4)9(5,6)12-10;10-9-6-3-1-2-4-8(6)12-5-7(9)11;10-8-5-7-3-1-2-4-9(7)11-6-8;1-2-3;;;/h3-8H,13H2,1-2H3;3-7H,1,13H2,2H3;1H2,2-6H3;1-5H,11H2;1-6H,10H2;3H;1H2;;1H/i;;;;;;;;1+2
InChIKeyOJQQTNBCSKFKLE-JLGFWVMKSA-N
MW1239.83 g/mol
LogP12.92
Rot. Bonds3

About CID 158803139

CID 158803139 (PubChem CID 158803139) has the molecular formula C51H63B2BrN9O2S2U and a molecular weight of 1239.83 g/mol.

Molecular Properties

Compound NameCID 158803139
PubChem CID158803139
Molecular FormulaC51H63B2BrN9O2S2U
Molecular Weight1239.83 g/mol
Exact Mass1238.45
IUPAC Name—
SMILESC=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1c(N)cnc2ccccc12.CC(C)c1c(N)cnc2ccccc12.Nc1cnc2ccccc2c1.Nc1cnc2ccccc2c1Br.S.[B]=NS.[H][3H].[U]
InChIInChI=1S/C12H14N2.C12H12N2.C9H17BO2.C9H7BrN2.C9H8N2.BHNS.H2S.U.H2/c2*1-8(2)12-9-5-3-4-6-11(9)14-7-10(12)13;1-7(2)10-11-8(3,4)9(5,6)12-10;10-9-6-3-1-2-4-8(6)12-5-7(9)11;10-8-5-7-3-1-2-4-9(7)11-6-8;1-2-3;;;/h3-8H,13H2,1-2H3;3-7H,1,13H2,2H3;1H2,2-6H3;1-5H,11H2;1-6H,10H2;3H;1H2;;1H/i;;;;;;;;1+2
InChIKeyOJQQTNBCSKFKLE-JLGFWVMKSA-N
XLogP12.92
TPSA186.46 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.83
LogP ≤ 512.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158803139?
The IUPAC name of CID 158803139 (CID 158803139) is not available.
What is the SMILES notation for CID 158803139?
The canonical SMILES for CID 158803139 is C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1c(N)cnc2ccccc12.CC(C)c1c(N)cnc2ccccc12.Nc1cnc2ccccc2c1.Nc1cnc2ccccc2c1Br.S.[B]=NS.[H][3H].[U].
What is the InChIKey of CID 158803139?
The InChIKey is OJQQTNBCSKFKLE-JLGFWVMKSA-N. The full InChI is InChI=1S/C12H14N2.C12H12N2.C9H17BO2.C9H7BrN2.C9H8N2.BHNS.H2S.U.H2/c2*1-8(2)12-9-5-3-4-6-11(9)14-7-10(12)13;1-7(2)10-11-8(3,4)9(5,6)12-10;10-9-6-3-1-2-4-8(6)12-5-7(9)11;10-8-5-7-3-1-2-4-9(7)11-6-8;1-2-3;;;/h3-8H,13H2,1-2H3;3-7H,1,13H2,2H3;1H2,2-6H3;1-5H,11H2;1-6H,10H2;3H;1H2;;1H/i;;;;;;;;1+2.
What are the key properties of CID 158803139?
CID 158803139 has a molecular weight of 1239.83 g/mol, XLogP of 12.92, 3 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158803139 is sourced from PubChem (CID 158803139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).