1,12-dibromo-2,3-dichlorobenzo[c]phenanthrene

C18H8Br2Cl2 — CID 141434440

IUPAC1,12-dibromo-2,3-dichlorobenzo[c]phenanthrene
SMILESClc1cc2ccc3ccc4cccc(Br)c4c3c2c(Br)c1Cl
InChIInChI=1S/C18H8Br2Cl2/c19-12-3-1-2-9-4-5-10-6-7-11-8-13(21)18(22)17(20)16(11)15(10)14(9)12/h1-8H
InChIKeySKKJECXGWHXKNK-UHFFFAOYSA-N
MW454.98 g/mol
LogP7.98
Rot. Bonds

About 1,12-dibromo-2,3-dichlorobenzo[c]phenanthrene

1,12-dibromo-2,3-dichlorobenzo[c]phenanthrene (PubChem CID 141434440) has the molecular formula C18H8Br2Cl2 and a molecular weight of 454.98 g/mol. Its IUPAC name is 1,12-dibromo-2,3-dichlorobenzo[c]phenanthrene.

Molecular Properties

Compound Name1,12-dibromo-2,3-dichlorobenzo[c]phenanthrene
PubChem CID141434440
Molecular FormulaC18H8Br2Cl2
Molecular Weight454.98 g/mol
Exact Mass451.84
IUPAC Name1,12-dibromo-2,3-dichlorobenzo[c]phenanthrene
SMILESClc1cc2ccc3ccc4cccc(Br)c4c3c2c(Br)c1Cl
InChIInChI=1S/C18H8Br2Cl2/c19-12-3-1-2-9-4-5-10-6-7-11-8-13(21)18(22)17(20)16(11)15(10)14(9)12/h1-8H
InChIKeySKKJECXGWHXKNK-UHFFFAOYSA-N
XLogP7.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_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 1,12-dibromo-2,3-dichlorobenzo[c]phenanthrene?
The IUPAC name of 1,12-dibromo-2,3-dichlorobenzo[c]phenanthrene (CID 141434440) is 1,12-dibromo-2,3-dichlorobenzo[c]phenanthrene.
What is the SMILES notation for 1,12-dibromo-2,3-dichlorobenzo[c]phenanthrene?
The canonical SMILES for 1,12-dibromo-2,3-dichlorobenzo[c]phenanthrene is Clc1cc2ccc3ccc4cccc(Br)c4c3c2c(Br)c1Cl.
What is the InChIKey of 1,12-dibromo-2,3-dichlorobenzo[c]phenanthrene?
The InChIKey is SKKJECXGWHXKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Br2Cl2/c19-12-3-1-2-9-4-5-10-6-7-11-8-13(21)18(22)17(20)16(11)15(10)14(9)12/h1-8H.
What are the key properties of 1,12-dibromo-2,3-dichlorobenzo[c]phenanthrene?
1,12-dibromo-2,3-dichlorobenzo[c]phenanthrene has a molecular weight of 454.98 g/mol, XLogP of 7.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12-dibromo-2,3-dichlorobenzo[c]phenanthrene is sourced from PubChem (CID 141434440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).