CID 159036711

C108H127B6Br4I2N18O7P3Sn — CID 159036711

IUPAC—
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCCC[Sn](CCCC)(CCCC)c1ccccn1.Cc1c(Br)cncc1-c1ccccn1.Cc1c(Br)cncc1-c1ccccn1.Cc1c(Br)cncc1Br.Nc1ccccc1N.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(I)ccc21.[B]P(C)n1nc(C=O)c2cc(I)ccc21
InChIInChI=1S/C21H23B2N4O2P.C15H11BIN4P.C12H24B2O4.2C11H9BrN2.C9H7BIN2OP.C6H5Br2N.C6H8N2.C5H4N.3C4H9.Sn/c1-20(2)21(3,4)29-23(28-20)13-10-11-17-14(12-13)18(26-27(17)30(5)22)19-24-15-8-6-7-9-16(15)25-19;1-22(16)21-13-7-6-9(17)8-10(13)14(20-21)15-18-11-4-2-3-5-12(11)19-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*1-8-9(6-13-7-10(8)12)11-4-2-3-5-14-11;1-15(10)13-9-3-2-6(11)4-7(9)8(5-14)12-13;1-4-5(7)2-9-3-6(4)8;7-5-3-1-2-4-6(5)8;1-2-4-6-5-3-1;3*1-3-4-2;/h6-12H,1-5H3,(H,24,25);2-8H,1H3,(H,18,19);1-8H3;2*2-7H,1H3;2-5H,1H3;2-3H,1H3;1-4H,7-8H2;1-4H;3*1,3-4H2,2H3;
InChIKeyIETNWKGEUUFHHH-UHFFFAOYSA-N
MW2639.25 g/mol
LogP27.97
Rot. Bonds20

About CID 159036711

CID 159036711 (PubChem CID 159036711) has the molecular formula C108H127B6Br4I2N18O7P3Sn and a molecular weight of 2639.25 g/mol.

Molecular Properties

Compound NameCID 159036711
PubChem CID159036711
Molecular FormulaC108H127B6Br4I2N18O7P3Sn
Molecular Weight2639.25 g/mol
Exact Mass2636.38
IUPAC Name—
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCCC[Sn](CCCC)(CCCC)c1ccccn1.Cc1c(Br)cncc1-c1ccccn1.Cc1c(Br)cncc1-c1ccccn1.Cc1c(Br)cncc1Br.Nc1ccccc1N.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(I)ccc21.[B]P(C)n1nc(C=O)c2cc(I)ccc21
InChIInChI=1S/C21H23B2N4O2P.C15H11BIN4P.C12H24B2O4.2C11H9BrN2.C9H7BIN2OP.C6H5Br2N.C6H8N2.C5H4N.3C4H9.Sn/c1-20(2)21(3,4)29-23(28-20)13-10-11-17-14(12-13)18(26-27(17)30(5)22)19-24-15-8-6-7-9-16(15)25-19;1-22(16)21-13-7-6-9(17)8-10(13)14(20-21)15-18-11-4-2-3-5-12(11)19-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*1-8-9(6-13-7-10(8)12)11-4-2-3-5-14-11;1-15(10)13-9-3-2-6(11)4-7(9)8(5-14)12-13;1-4-5(7)2-9-3-6(4)8;7-5-3-1-2-4-6(5)8;1-2-4-6-5-3-1;3*1-3-4-2;/h6-12H,1-5H3,(H,24,25);2-8H,1H3,(H,18,19);1-8H3;2*2-7H,1H3;2-5H,1H3;2-3H,1H3;1-4H,7-8H2;1-4H;3*1,3-4H2,2H3;
InChIKeyIETNWKGEUUFHHH-UHFFFAOYSA-N
XLogP27.97
TPSA312.65 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002639.25
LogP ≤ 527.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159036711?
The IUPAC name of CID 159036711 (CID 159036711) is not available.
What is the SMILES notation for CID 159036711?
The canonical SMILES for CID 159036711 is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCCC[Sn](CCCC)(CCCC)c1ccccn1.Cc1c(Br)cncc1-c1ccccn1.Cc1c(Br)cncc1-c1ccccn1.Cc1c(Br)cncc1Br.Nc1ccccc1N.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(I)ccc21.[B]P(C)n1nc(C=O)c2cc(I)ccc21.
What is the InChIKey of CID 159036711?
The InChIKey is IETNWKGEUUFHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23B2N4O2P.C15H11BIN4P.C12H24B2O4.2C11H9BrN2.C9H7BIN2OP.C6H5Br2N.C6H8N2.C5H4N.3C4H9.Sn/c1-20(2)21(3,4)29-23(28-20)13-10-11-17-14(12-13)18(26-27(17)30(5)22)19-24-15-8-6-7-9-16(15)25-19;1-22(16)21-13-7-6-9(17)8-10(13)14(20-21)15-18-11-4-2-3-5-12(11)19-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*1-8-9(6-13-7-10(8)12)11-4-2-3-5-14-11;1-15(10)13-9-3-2-6(11)4-7(9)8(5-14)12-13;1-4-5(7)2-9-3-6(4)8;7-5-3-1-2-4-6(5)8;1-2-4-6-5-3-1;3*1-3-4-2;/h6-12H,1-5H3,(H,24,25);2-8H,1H3,(H,18,19);1-8H3;2*2-7H,1H3;2-5H,1H3;2-3H,1H3;1-4H,7-8H2;1-4H;3*1,3-4H2,2H3;.
What are the key properties of CID 159036711?
CID 159036711 has a molecular weight of 2639.25 g/mol, XLogP of 27.97, 20 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159036711 is sourced from PubChem (CID 159036711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).