CID 163606519

C114H151B3Br5N6O2 — CID 163606519

IUPAC—
SMILESBrB(Br)Br.CC(C)(C)c1cc(Br)cc(Br)c1.CC(C)(C)c1cc(N2CCCc3c2cccc3C(C)(C)C)cc(N2CCCc3c2cccc3C(C)(C)C)c1.CC(C)(C)c1cc2c3c(c1)N1CCCc4c(C(C)(C)C)ccc(c41)B3c1ccc(C(C)(C)C)c3c1N2CCC3.CC(C)(C)c1cccc2c1CCCN2.CC(C)(C)c1cccc2ncccc12.CC1(C)O[B]OC1(C)C
InChIInChI=1S/C36H45BN2.C36H48N2.C13H19N.C13H15N.C10H12Br2.C6H12BO2.BBr3/c1-34(2,3)22-20-29-31-30(21-22)39-19-11-13-24-26(36(7,8)9)15-17-28(33(24)39)37(31)27-16-14-25(35(4,5)6)23-12-10-18-38(29)32(23)27;1-34(2,3)25-22-26(37-20-12-14-28-30(35(4,5)6)16-10-18-32(28)37)24-27(23-25)38-21-13-15-29-31(36(7,8)9)17-11-19-33(29)38;2*1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-10(2,3)7-4-8(11)6-9(12)5-7;1-5(2)6(3,4)9-7-8-5;2-1(3)4/h14-17,20-21H,10-13,18-19H2,1-9H3;10-11,16-19,22-24H,12-15,20-21H2,1-9H3;4,7-8,14H,5-6,9H2,1-3H3;4-9H,1-3H3;4-6H,1-3H3;1-4H3;
InChIKeyQSUHJOYUFCEBHA-UHFFFAOYSA-N
MW2069.46 g/mol
LogP31.30
Rot. Bonds2

About CID 163606519

CID 163606519 (PubChem CID 163606519) has the molecular formula C114H151B3Br5N6O2 and a molecular weight of 2069.46 g/mol.

Molecular Properties

Compound NameCID 163606519
PubChem CID163606519
Molecular FormulaC114H151B3Br5N6O2
Molecular Weight2069.46 g/mol
Exact Mass2063.81
IUPAC Name—
SMILESBrB(Br)Br.CC(C)(C)c1cc(Br)cc(Br)c1.CC(C)(C)c1cc(N2CCCc3c2cccc3C(C)(C)C)cc(N2CCCc3c2cccc3C(C)(C)C)c1.CC(C)(C)c1cc2c3c(c1)N1CCCc4c(C(C)(C)C)ccc(c41)B3c1ccc(C(C)(C)C)c3c1N2CCC3.CC(C)(C)c1cccc2c1CCCN2.CC(C)(C)c1cccc2ncccc12.CC1(C)O[B]OC1(C)C
InChIInChI=1S/C36H45BN2.C36H48N2.C13H19N.C13H15N.C10H12Br2.C6H12BO2.BBr3/c1-34(2,3)22-20-29-31-30(21-22)39-19-11-13-24-26(36(7,8)9)15-17-28(33(24)39)37(31)27-16-14-25(35(4,5)6)23-12-10-18-38(29)32(23)27;1-34(2,3)25-22-26(37-20-12-14-28-30(35(4,5)6)16-10-18-32(28)37)24-27(23-25)38-21-13-15-29-31(36(7,8)9)17-11-19-33(29)38;2*1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-10(2,3)7-4-8(11)6-9(12)5-7;1-5(2)6(3,4)9-7-8-5;2-1(3)4/h14-17,20-21H,10-13,18-19H2,1-9H3;10-11,16-19,22-24H,12-15,20-21H2,1-9H3;4,7-8,14H,5-6,9H2,1-3H3;4-9H,1-3H3;4-6H,1-3H3;1-4H3;
InChIKeyQSUHJOYUFCEBHA-UHFFFAOYSA-N
XLogP31.30
TPSA56.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002069.46
LogP ≤ 531.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 163606519?
The IUPAC name of CID 163606519 (CID 163606519) is not available.
What is the SMILES notation for CID 163606519?
The canonical SMILES for CID 163606519 is BrB(Br)Br.CC(C)(C)c1cc(Br)cc(Br)c1.CC(C)(C)c1cc(N2CCCc3c2cccc3C(C)(C)C)cc(N2CCCc3c2cccc3C(C)(C)C)c1.CC(C)(C)c1cc2c3c(c1)N1CCCc4c(C(C)(C)C)ccc(c41)B3c1ccc(C(C)(C)C)c3c1N2CCC3.CC(C)(C)c1cccc2c1CCCN2.CC(C)(C)c1cccc2ncccc12.CC1(C)O[B]OC1(C)C.
What is the InChIKey of CID 163606519?
The InChIKey is QSUHJOYUFCEBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45BN2.C36H48N2.C13H19N.C13H15N.C10H12Br2.C6H12BO2.BBr3/c1-34(2,3)22-20-29-31-30(21-22)39-19-11-13-24-26(36(7,8)9)15-17-28(33(24)39)37(31)27-16-14-25(35(4,5)6)23-12-10-18-38(29)32(23)27;1-34(2,3)25-22-26(37-20-12-14-28-30(35(4,5)6)16-10-18-32(28)37)24-27(23-25)38-21-13-15-29-31(36(7,8)9)17-11-19-33(29)38;2*1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-10(2,3)7-4-8(11)6-9(12)5-7;1-5(2)6(3,4)9-7-8-5;2-1(3)4/h14-17,20-21H,10-13,18-19H2,1-9H3;10-11,16-19,22-24H,12-15,20-21H2,1-9H3;4,7-8,14H,5-6,9H2,1-3H3;4-9H,1-3H3;4-6H,1-3H3;1-4H3;.
What are the key properties of CID 163606519?
CID 163606519 has a molecular weight of 2069.46 g/mol, XLogP of 31.30, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163606519 is sourced from PubChem (CID 163606519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).