CID 157367803

C118H137B2FNO3S2 — CID 157367803

IUPAC—
SMILESC.CCc1ccccc1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1cc2c(cc1C)C(C)(C)c1ccccc1-2.Cc1cc2ccccc2cc1C.Cc1cc2cccnc2cc1C.Cc1ccc2ccccc2c1C.Cc1ccc2ccccc2c1C.Cc1ccoc1C.Cc1ccsc1C.Cc1oc2ccccc2c1C.Cc1sc2ccccc2c1C.[3H]F.[3H][B].[B]=O
InChIInChI=1S/C17H18.3C12H12.C12H18.C11H11N.C10H10O.C10H10S.C9H12.C6H8O.C6H8S.CH4.BO.BH.FH/c1-11-9-14-13-7-5-6-8-15(13)17(3,4)16(14)10-12(11)2;1-9-7-11-5-3-4-6-12(11)8-10(9)2;2*1-9-7-8-11-5-3-4-6-12(11)10(9)2;1-7-8(2)10(4)12(6)11(5)9(7)3;1-8-6-10-4-3-5-12-11(10)7-9(8)2;2*1-7-8(2)11-10-6-4-3-5-9(7)10;1-3-9-7-5-4-6-8(9)2;2*1-5-3-4-7-6(5)2;;1-2;;/h5-10H,1-4H3;3*3-8H,1-2H3;1-6H3;3-7H,1-2H3;2*3-6H,1-2H3;4-7H,3H2,1-2H3;2*3-4H,1-2H3;1H4;;2*1H/i;;;;;;;;;;;;;1T;/hT
InChIKeyXAAYRPORAKNLAK-RCWVQPASSA-N
MW1726.17 g/mol
LogP34.40
Rot. Bonds1

About CID 157367803

CID 157367803 (PubChem CID 157367803) has the molecular formula C118H137B2FNO3S2 and a molecular weight of 1726.17 g/mol.

Molecular Properties

Compound NameCID 157367803
PubChem CID157367803
Molecular FormulaC118H137B2FNO3S2
Molecular Weight1726.17 g/mol
Exact Mass1725.04
IUPAC Name—
SMILESC.CCc1ccccc1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1cc2c(cc1C)C(C)(C)c1ccccc1-2.Cc1cc2ccccc2cc1C.Cc1cc2cccnc2cc1C.Cc1ccc2ccccc2c1C.Cc1ccc2ccccc2c1C.Cc1ccoc1C.Cc1ccsc1C.Cc1oc2ccccc2c1C.Cc1sc2ccccc2c1C.[3H]F.[3H][B].[B]=O
InChIInChI=1S/C17H18.3C12H12.C12H18.C11H11N.C10H10O.C10H10S.C9H12.C6H8O.C6H8S.CH4.BO.BH.FH/c1-11-9-14-13-7-5-6-8-15(13)17(3,4)16(14)10-12(11)2;1-9-7-11-5-3-4-6-12(11)8-10(9)2;2*1-9-7-8-11-5-3-4-6-12(11)10(9)2;1-7-8(2)10(4)12(6)11(5)9(7)3;1-8-6-10-4-3-5-12-11(10)7-9(8)2;2*1-7-8(2)11-10-6-4-3-5-9(7)10;1-3-9-7-5-4-6-8(9)2;2*1-5-3-4-7-6(5)2;;1-2;;/h5-10H,1-4H3;3*3-8H,1-2H3;1-6H3;3-7H,1-2H3;2*3-6H,1-2H3;4-7H,3H2,1-2H3;2*3-4H,1-2H3;1H4;;2*1H/i;;;;;;;;;;;;;1T;/hT
InChIKeyXAAYRPORAKNLAK-RCWVQPASSA-N
XLogP34.40
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001726.17
LogP ≤ 534.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 157367803?
The IUPAC name of CID 157367803 (CID 157367803) is not available.
What is the SMILES notation for CID 157367803?
The canonical SMILES for CID 157367803 is C.CCc1ccccc1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1cc2c(cc1C)C(C)(C)c1ccccc1-2.Cc1cc2ccccc2cc1C.Cc1cc2cccnc2cc1C.Cc1ccc2ccccc2c1C.Cc1ccc2ccccc2c1C.Cc1ccoc1C.Cc1ccsc1C.Cc1oc2ccccc2c1C.Cc1sc2ccccc2c1C.[3H]F.[3H][B].[B]=O.
What is the InChIKey of CID 157367803?
The InChIKey is XAAYRPORAKNLAK-RCWVQPASSA-N. The full InChI is InChI=1S/C17H18.3C12H12.C12H18.C11H11N.C10H10O.C10H10S.C9H12.C6H8O.C6H8S.CH4.BO.BH.FH/c1-11-9-14-13-7-5-6-8-15(13)17(3,4)16(14)10-12(11)2;1-9-7-11-5-3-4-6-12(11)8-10(9)2;2*1-9-7-8-11-5-3-4-6-12(11)10(9)2;1-7-8(2)10(4)12(6)11(5)9(7)3;1-8-6-10-4-3-5-12-11(10)7-9(8)2;2*1-7-8(2)11-10-6-4-3-5-9(7)10;1-3-9-7-5-4-6-8(9)2;2*1-5-3-4-7-6(5)2;;1-2;;/h5-10H,1-4H3;3*3-8H,1-2H3;1-6H3;3-7H,1-2H3;2*3-6H,1-2H3;4-7H,3H2,1-2H3;2*3-4H,1-2H3;1H4;;2*1H/i;;;;;;;;;;;;;1T;/hT.
What are the key properties of CID 157367803?
CID 157367803 has a molecular weight of 1726.17 g/mol, XLogP of 34.40, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157367803 is sourced from PubChem (CID 157367803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).