CID 158125039

C106H140BN8O9 — CID 158125039

IUPAC—
SMILESC1CCOC1.CC(C)(C)OC(=O)N1CCNCC1.Cc1cccc(C)c1/C=C/c1cccc(CCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cccc(C)c1/C=C/c1cccc(CCC(=O)N2CCNCC2)c1.Cc1cccc(C)c1/C=C/c1cccc(CCC(=O)O)c1.Cc1cccc(C)c1/C=C/c1cccc(CCCN2CCNCC2)c1.[B]
InChIInChI=1S/C28H36N2O3.C23H28N2O.C23H30N2.C19H20O2.C9H18N2O2.C4H8O.B/c1-21-8-6-9-22(2)25(21)14-12-23-10-7-11-24(20-23)13-15-26(31)29-16-18-30(19-17-29)27(32)33-28(3,4)5;1-18-5-3-6-19(2)22(18)11-9-20-7-4-8-21(17-20)10-12-23(26)25-15-13-24-14-16-25;1-19-6-3-7-20(2)23(19)12-11-22-9-4-8-21(18-22)10-5-15-25-16-13-24-14-17-25;1-14-5-3-6-15(2)18(14)11-9-16-7-4-8-17(13-16)10-12-19(20)21;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-2-4-5-3-1;/h6-12,14,20H,13,15-19H2,1-5H3;3-9,11,17,24H,10,12-16H2,1-2H3;3-4,6-9,11-12,18,24H,5,10,13-17H2,1-2H3;3-9,11,13H,10,12H2,1-2H3,(H,20,21);10H,4-7H2,1-3H3;1-4H2;/b14-12+;11-9+;12-11+;11-9+;;;
InChIKeyABDQVNABXPMRRQ-FLOSLACXSA-N
MW1681.14 g/mol
LogP19.37
Rot. Bonds21

About CID 158125039

CID 158125039 (PubChem CID 158125039) has the molecular formula C106H140BN8O9 and a molecular weight of 1681.14 g/mol.

Molecular Properties

Compound NameCID 158125039
PubChem CID158125039
Molecular FormulaC106H140BN8O9
Molecular Weight1681.14 g/mol
Exact Mass1680.08
IUPAC Name—
SMILESC1CCOC1.CC(C)(C)OC(=O)N1CCNCC1.Cc1cccc(C)c1/C=C/c1cccc(CCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cccc(C)c1/C=C/c1cccc(CCC(=O)N2CCNCC2)c1.Cc1cccc(C)c1/C=C/c1cccc(CCC(=O)O)c1.Cc1cccc(C)c1/C=C/c1cccc(CCCN2CCNCC2)c1.[B]
InChIInChI=1S/C28H36N2O3.C23H28N2O.C23H30N2.C19H20O2.C9H18N2O2.C4H8O.B/c1-21-8-6-9-22(2)25(21)14-12-23-10-7-11-24(20-23)13-15-26(31)29-16-18-30(19-17-29)27(32)33-28(3,4)5;1-18-5-3-6-19(2)22(18)11-9-20-7-4-8-21(17-20)10-12-23(26)25-15-13-24-14-16-25;1-19-6-3-7-20(2)23(19)12-11-22-9-4-8-21(18-22)10-5-15-25-16-13-24-14-17-25;1-14-5-3-6-15(2)18(14)11-9-16-7-4-8-17(13-16)10-12-19(20)21;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-2-4-5-3-1;/h6-12,14,20H,13,15-19H2,1-5H3;3-9,11,17,24H,10,12-16H2,1-2H3;3-4,6-9,11-12,18,24H,5,10,13-17H2,1-2H3;3-9,11,13H,10,12H2,1-2H3,(H,20,21);10H,4-7H2,1-3H3;1-4H2;/b14-12+;11-9+;12-11+;11-9+;;;
InChIKeyABDQVNABXPMRRQ-FLOSLACXSA-N
XLogP19.37
TPSA185.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001681.14
LogP ≤ 519.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 158125039?
The IUPAC name of CID 158125039 (CID 158125039) is not available.
What is the SMILES notation for CID 158125039?
The canonical SMILES for CID 158125039 is C1CCOC1.CC(C)(C)OC(=O)N1CCNCC1.Cc1cccc(C)c1/C=C/c1cccc(CCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cccc(C)c1/C=C/c1cccc(CCC(=O)N2CCNCC2)c1.Cc1cccc(C)c1/C=C/c1cccc(CCC(=O)O)c1.Cc1cccc(C)c1/C=C/c1cccc(CCCN2CCNCC2)c1.[B].
What is the InChIKey of CID 158125039?
The InChIKey is ABDQVNABXPMRRQ-FLOSLACXSA-N. The full InChI is InChI=1S/C28H36N2O3.C23H28N2O.C23H30N2.C19H20O2.C9H18N2O2.C4H8O.B/c1-21-8-6-9-22(2)25(21)14-12-23-10-7-11-24(20-23)13-15-26(31)29-16-18-30(19-17-29)27(32)33-28(3,4)5;1-18-5-3-6-19(2)22(18)11-9-20-7-4-8-21(17-20)10-12-23(26)25-15-13-24-14-16-25;1-19-6-3-7-20(2)23(19)12-11-22-9-4-8-21(18-22)10-5-15-25-16-13-24-14-17-25;1-14-5-3-6-15(2)18(14)11-9-16-7-4-8-17(13-16)10-12-19(20)21;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-2-4-5-3-1;/h6-12,14,20H,13,15-19H2,1-5H3;3-9,11,17,24H,10,12-16H2,1-2H3;3-4,6-9,11-12,18,24H,5,10,13-17H2,1-2H3;3-9,11,13H,10,12H2,1-2H3,(H,20,21);10H,4-7H2,1-3H3;1-4H2;/b14-12+;11-9+;12-11+;11-9+;;;.
What are the key properties of CID 158125039?
CID 158125039 has a molecular weight of 1681.14 g/mol, XLogP of 19.37, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158125039 is sourced from PubChem (CID 158125039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).