CID 161119781

C126H90B3Br4N3O4 — CID 161119781

IUPAC—
SMILESBrc1ccc(N(c2ccccc2)c2ccccc2)cc1.Brc1ccc2cc(-c3cc4ccccc4c4ccccc34)ccc2c1.Brc1ccc2cc(Br)ccc2c1.OB(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1.O[B]Oc1cc2ccccc2c2ccccc12.[B].c1ccc(N(c2ccccc2)c2ccc(-c3ccc4cc(-c5cc6ccccc6c6ccccc56)ccc4c3)cc2)cc1
InChIInChI=1S/C42H29N.C24H15Br.C18H16BNO2.C18H14BrN.C14H10BO2.C10H6Br2.B/c1-3-12-36(13-4-1)43(37-14-5-2-6-15-37)38-25-23-30(24-26-38)31-19-20-33-28-35(22-21-32(33)27-31)42-29-34-11-7-8-16-39(34)40-17-9-10-18-41(40)42;25-20-12-11-16-13-19(10-9-17(16)14-20)24-15-18-5-1-2-6-21(18)22-7-3-4-8-23(22)24;21-19(22)15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;16-15-17-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14;11-9-3-1-7-5-10(12)4-2-8(7)6-9;/h1-29H;1-15H;1-14,21-22H;1-14H;1-9,16H;1-6H;
InChIKeyIELUXGIIBSEAFG-UHFFFAOYSA-N
MW2062.17 g/mol
LogP35.16
Rot. Bonds15

About CID 161119781

CID 161119781 (PubChem CID 161119781) has the molecular formula C126H90B3Br4N3O4 and a molecular weight of 2062.17 g/mol.

Molecular Properties

Compound NameCID 161119781
PubChem CID161119781
Molecular FormulaC126H90B3Br4N3O4
Molecular Weight2062.17 g/mol
Exact Mass2057.39
IUPAC Name—
SMILESBrc1ccc(N(c2ccccc2)c2ccccc2)cc1.Brc1ccc2cc(-c3cc4ccccc4c4ccccc34)ccc2c1.Brc1ccc2cc(Br)ccc2c1.OB(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1.O[B]Oc1cc2ccccc2c2ccccc12.[B].c1ccc(N(c2ccccc2)c2ccc(-c3ccc4cc(-c5cc6ccccc6c6ccccc56)ccc4c3)cc2)cc1
InChIInChI=1S/C42H29N.C24H15Br.C18H16BNO2.C18H14BrN.C14H10BO2.C10H6Br2.B/c1-3-12-36(13-4-1)43(37-14-5-2-6-15-37)38-25-23-30(24-26-38)31-19-20-33-28-35(22-21-32(33)27-31)42-29-34-11-7-8-16-39(34)40-17-9-10-18-41(40)42;25-20-12-11-16-13-19(10-9-17(16)14-20)24-15-18-5-1-2-6-21(18)22-7-3-4-8-23(22)24;21-19(22)15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;16-15-17-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14;11-9-3-1-7-5-10(12)4-2-8(7)6-9;/h1-29H;1-15H;1-14,21-22H;1-14H;1-9,16H;1-6H;
InChIKeyIELUXGIIBSEAFG-UHFFFAOYSA-N
XLogP35.16
TPSA79.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms140
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002062.17
LogP ≤ 535.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 161119781?
The IUPAC name of CID 161119781 (CID 161119781) is not available.
What is the SMILES notation for CID 161119781?
The canonical SMILES for CID 161119781 is Brc1ccc(N(c2ccccc2)c2ccccc2)cc1.Brc1ccc2cc(-c3cc4ccccc4c4ccccc34)ccc2c1.Brc1ccc2cc(Br)ccc2c1.OB(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1.O[B]Oc1cc2ccccc2c2ccccc12.[B].c1ccc(N(c2ccccc2)c2ccc(-c3ccc4cc(-c5cc6ccccc6c6ccccc56)ccc4c3)cc2)cc1.
What is the InChIKey of CID 161119781?
The InChIKey is IELUXGIIBSEAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N.C24H15Br.C18H16BNO2.C18H14BrN.C14H10BO2.C10H6Br2.B/c1-3-12-36(13-4-1)43(37-14-5-2-6-15-37)38-25-23-30(24-26-38)31-19-20-33-28-35(22-21-32(33)27-31)42-29-34-11-7-8-16-39(34)40-17-9-10-18-41(40)42;25-20-12-11-16-13-19(10-9-17(16)14-20)24-15-18-5-1-2-6-21(18)22-7-3-4-8-23(22)24;21-19(22)15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;16-15-17-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14;11-9-3-1-7-5-10(12)4-2-8(7)6-9;/h1-29H;1-15H;1-14,21-22H;1-14H;1-9,16H;1-6H;.
What are the key properties of CID 161119781?
CID 161119781 has a molecular weight of 2062.17 g/mol, XLogP of 35.16, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161119781 is sourced from PubChem (CID 161119781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).