CID 158015419

C61H39BBr3O2 — CID 158015419

IUPAC—
SMILESBrc1c2ccccc2c(-c2ccc3ccc4cccc5ccc2c3c45)c2ccccc12.Brc1c2ccccc2c(Br)c2ccccc12.C.O[B]Oc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C30H17Br.C16H10BO2.C14H8Br2.CH4/c31-30-25-10-3-1-8-21(25)29(22-9-2-4-11-26(22)30)24-17-15-20-13-12-18-6-5-7-19-14-16-23(24)28(20)27(18)19;18-17-19-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;/h1-17H;1-9,18H;1-8H;1H4
InChIKeyULPZOMZEXYVDKP-UHFFFAOYSA-N
MW1054.50 g/mol
LogP18.96
Rot. Bonds3

About CID 158015419

CID 158015419 (PubChem CID 158015419) has the molecular formula C61H39BBr3O2 and a molecular weight of 1054.50 g/mol.

Molecular Properties

Compound NameCID 158015419
PubChem CID158015419
Molecular FormulaC61H39BBr3O2
Molecular Weight1054.50 g/mol
Exact Mass1051.06
IUPAC Name—
SMILESBrc1c2ccccc2c(-c2ccc3ccc4cccc5ccc2c3c45)c2ccccc12.Brc1c2ccccc2c(Br)c2ccccc12.C.O[B]Oc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C30H17Br.C16H10BO2.C14H8Br2.CH4/c31-30-25-10-3-1-8-21(25)29(22-9-2-4-11-26(22)30)24-17-15-20-13-12-18-6-5-7-19-14-16-23(24)28(20)27(18)19;18-17-19-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;/h1-17H;1-9,18H;1-8H;1H4
InChIKeyULPZOMZEXYVDKP-UHFFFAOYSA-N
XLogP18.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001054.50
LogP ≤ 518.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 158015419?
The IUPAC name of CID 158015419 (CID 158015419) is not available.
What is the SMILES notation for CID 158015419?
The canonical SMILES for CID 158015419 is Brc1c2ccccc2c(-c2ccc3ccc4cccc5ccc2c3c45)c2ccccc12.Brc1c2ccccc2c(Br)c2ccccc12.C.O[B]Oc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of CID 158015419?
The InChIKey is ULPZOMZEXYVDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17Br.C16H10BO2.C14H8Br2.CH4/c31-30-25-10-3-1-8-21(25)29(22-9-2-4-11-26(22)30)24-17-15-20-13-12-18-6-5-7-19-14-16-23(24)28(20)27(18)19;18-17-19-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;/h1-17H;1-9,18H;1-8H;1H4.
What are the key properties of CID 158015419?
CID 158015419 has a molecular weight of 1054.50 g/mol, XLogP of 18.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158015419 is sourced from PubChem (CID 158015419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).