CID 165108707

C68H88B2Br2N12O14 — CID 165108707

IUPAC—
SMILESCOc1ccc(Br)cn1.COc1ccc(C2(O)CCCN([B]C=O)C2)cn1.C[C@@H](Br)C(=O)Nc1ccc(OCC2CC2)cn1.C[C@@H](C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC[C@@](O)(c2ccc(=O)[nH]c2)C1.O=C[B]N1CCCC(=O)C1.O=c1ccc(C2(O)CCCNC2)c[nH]1
InChIInChI=1S/C22H28N4O4.C12H16BN2O3.C12H15BrN2O2.C10H14N2O2.C6H9BNO2.C6H6BrNO/c1-15(21(28)25-19-7-6-18(12-23-19)30-13-16-3-4-16)26-10-2-9-22(29,14-26)17-5-8-20(27)24-11-17;1-18-11-4-3-10(7-14-11)12(17)5-2-6-15(8-12)13-9-16;1-8(13)12(16)15-11-5-4-10(6-14-11)17-7-9-2-3-9;13-9-3-2-8(6-12-9)10(14)4-1-5-11-7-10;9-5-7-8-3-1-2-6(10)4-8;1-9-6-3-2-5(7)4-8-6/h5-8,11-12,15-16,29H,2-4,9-10,13-14H2,1H3,(H,24,27)(H,23,25,28);3-4,7,9,17H,2,5-6,8H2,1H3;4-6,8-9H,2-3,7H2,1H3,(H,14,15,16);2-3,6,11,14H,1,4-5,7H2,(H,12,13);5H,1-4H2;2-4H,1H3/t15-,22-;;8-;;;/m0.1.../s1
InChIKeyRXERLXHTKQRBCA-QDVZVVNLSA-N
MW1478.95 g/mol
LogP5.90
Rot. Bonds20

About CID 165108707

CID 165108707 (PubChem CID 165108707) has the molecular formula C68H88B2Br2N12O14 and a molecular weight of 1478.95 g/mol.

Molecular Properties

Compound NameCID 165108707
PubChem CID165108707
Molecular FormulaC68H88B2Br2N12O14
Molecular Weight1478.95 g/mol
Exact Mass1476.51
IUPAC Name—
SMILESCOc1ccc(Br)cn1.COc1ccc(C2(O)CCCN([B]C=O)C2)cn1.C[C@@H](Br)C(=O)Nc1ccc(OCC2CC2)cn1.C[C@@H](C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC[C@@](O)(c2ccc(=O)[nH]c2)C1.O=C[B]N1CCCC(=O)C1.O=c1ccc(C2(O)CCCNC2)c[nH]1
InChIInChI=1S/C22H28N4O4.C12H16BN2O3.C12H15BrN2O2.C10H14N2O2.C6H9BNO2.C6H6BrNO/c1-15(21(28)25-19-7-6-18(12-23-19)30-13-16-3-4-16)26-10-2-9-22(29,14-26)17-5-8-20(27)24-11-17;1-18-11-4-3-10(7-14-11)12(17)5-2-6-15(8-12)13-9-16;1-8(13)12(16)15-11-5-4-10(6-14-11)17-7-9-2-3-9;13-9-3-2-8(6-12-9)10(14)4-1-5-11-7-10;9-5-7-8-3-1-2-6(10)4-8;1-9-6-3-2-5(7)4-8-6/h5-8,11-12,15-16,29H,2-4,9-10,13-14H2,1H3,(H,24,27)(H,23,25,28);3-4,7,9,17H,2,5-6,8H2,1H3;4-6,8-9H,2-3,7H2,1H3,(H,14,15,16);2-3,6,11,14H,1,4-5,7H2,(H,12,13);5H,1-4H2;2-4H,1H3/t15-,22-;;8-;;;/m0.1.../s1
InChIKeyRXERLXHTKQRBCA-QDVZVVNLSA-N
XLogP5.90
TPSA346.05 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001478.95
LogP ≤ 55.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 165108707?
The IUPAC name of CID 165108707 (CID 165108707) is not available.
What is the SMILES notation for CID 165108707?
The canonical SMILES for CID 165108707 is COc1ccc(Br)cn1.COc1ccc(C2(O)CCCN([B]C=O)C2)cn1.C[C@@H](Br)C(=O)Nc1ccc(OCC2CC2)cn1.C[C@@H](C(=O)Nc1ccc(OCC2CC2)cn1)N1CCC[C@@](O)(c2ccc(=O)[nH]c2)C1.O=C[B]N1CCCC(=O)C1.O=c1ccc(C2(O)CCCNC2)c[nH]1.
What is the InChIKey of CID 165108707?
The InChIKey is RXERLXHTKQRBCA-QDVZVVNLSA-N. The full InChI is InChI=1S/C22H28N4O4.C12H16BN2O3.C12H15BrN2O2.C10H14N2O2.C6H9BNO2.C6H6BrNO/c1-15(21(28)25-19-7-6-18(12-23-19)30-13-16-3-4-16)26-10-2-9-22(29,14-26)17-5-8-20(27)24-11-17;1-18-11-4-3-10(7-14-11)12(17)5-2-6-15(8-12)13-9-16;1-8(13)12(16)15-11-5-4-10(6-14-11)17-7-9-2-3-9;13-9-3-2-8(6-12-9)10(14)4-1-5-11-7-10;9-5-7-8-3-1-2-6(10)4-8;1-9-6-3-2-5(7)4-8-6/h5-8,11-12,15-16,29H,2-4,9-10,13-14H2,1H3,(H,24,27)(H,23,25,28);3-4,7,9,17H,2,5-6,8H2,1H3;4-6,8-9H,2-3,7H2,1H3,(H,14,15,16);2-3,6,11,14H,1,4-5,7H2,(H,12,13);5H,1-4H2;2-4H,1H3/t15-,22-;;8-;;;/m0.1.../s1.
What are the key properties of CID 165108707?
CID 165108707 has a molecular weight of 1478.95 g/mol, XLogP of 5.90, 20 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165108707 is sourced from PubChem (CID 165108707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).