2-chloro-6,12-dinaphthalen-1-ylchrysene;6,12-dibromo-2-chlorochrysene;methane;naphthalen-1-ylboronic acid

C69H53BBr2Cl2O2 — CID 159033474

IUPAC2-chloro-6,12-dinaphthalen-1-ylchrysene;6,12-dibromo-2-chlorochrysene;methane;naphthalen-1-ylboronic acid
SMILESC.C.C.Clc1ccc2c(c1)c(-c1cccc3ccccc13)cc1c3ccccc3c(-c3cccc4ccccc34)cc21.Clc1ccc2c(c1)c(Br)cc1c3ccccc3c(Br)cc21.OB(O)c1cccc2ccccc12
InChIInChI=1S/C38H23Cl.C18H9Br2Cl.C10H9BO2.3CH4/c39-26-19-20-33-34(21-26)36(30-18-8-12-25-10-2-4-14-28(25)30)23-37-32-16-6-5-15-31(32)35(22-38(33)37)29-17-7-11-24-9-1-3-13-27(24)29;19-17-8-15-12-6-5-10(21)7-16(12)18(20)9-14(15)11-3-1-2-4-13(11)17;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;;;/h1-23H;1-9H;1-7,12-13H;3*1H4
InChIKeyJVECHCHJUBVBOR-UHFFFAOYSA-N
MW1155.71 g/mol
LogP21.19
Rot. Bonds3

About 2-chloro-6,12-dinaphthalen-1-ylchrysene;6,12-dibromo-2-chlorochrysene;methane;naphthalen-1-ylboronic acid

2-chloro-6,12-dinaphthalen-1-ylchrysene;6,12-dibromo-2-chlorochrysene;methane;naphthalen-1-ylboronic acid (PubChem CID 159033474) has the molecular formula C69H53BBr2Cl2O2 and a molecular weight of 1155.71 g/mol. Its IUPAC name is 2-chloro-6,12-dinaphthalen-1-ylchrysene;6,12-dibromo-2-chlorochrysene;methane;naphthalen-1-ylboronic acid.

Molecular Properties

Compound Name2-chloro-6,12-dinaphthalen-1-ylchrysene;6,12-dibromo-2-chlorochrysene;methane;naphthalen-1-ylboronic acid
PubChem CID159033474
Molecular FormulaC69H53BBr2Cl2O2
Molecular Weight1155.71 g/mol
Exact Mass1152.19
IUPAC Name2-chloro-6,12-dinaphthalen-1-ylchrysene;6,12-dibromo-2-chlorochrysene;methane;naphthalen-1-ylboronic acid
SMILESC.C.C.Clc1ccc2c(c1)c(-c1cccc3ccccc13)cc1c3ccccc3c(-c3cccc4ccccc34)cc21.Clc1ccc2c(c1)c(Br)cc1c3ccccc3c(Br)cc21.OB(O)c1cccc2ccccc12
InChIInChI=1S/C38H23Cl.C18H9Br2Cl.C10H9BO2.3CH4/c39-26-19-20-33-34(21-26)36(30-18-8-12-25-10-2-4-14-28(25)30)23-37-32-16-6-5-15-31(32)35(22-38(33)37)29-17-7-11-24-9-1-3-13-27(24)29;19-17-8-15-12-6-5-10(21)7-16(12)18(20)9-14(15)11-3-1-2-4-13(11)17;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;;;/h1-23H;1-9H;1-7,12-13H;3*1H4
InChIKeyJVECHCHJUBVBOR-UHFFFAOYSA-N
XLogP21.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001155.71
LogP ≤ 521.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6,12-dinaphthalen-1-ylchrysene;6,12-dibromo-2-chlorochrysene;methane;naphthalen-1-ylboronic acid?
The IUPAC name of 2-chloro-6,12-dinaphthalen-1-ylchrysene;6,12-dibromo-2-chlorochrysene;methane;naphthalen-1-ylboronic acid (CID 159033474) is 2-chloro-6,12-dinaphthalen-1-ylchrysene;6,12-dibromo-2-chlorochrysene;methane;naphthalen-1-ylboronic acid.
What is the SMILES notation for 2-chloro-6,12-dinaphthalen-1-ylchrysene;6,12-dibromo-2-chlorochrysene;methane;naphthalen-1-ylboronic acid?
The canonical SMILES for 2-chloro-6,12-dinaphthalen-1-ylchrysene;6,12-dibromo-2-chlorochrysene;methane;naphthalen-1-ylboronic acid is C.C.C.Clc1ccc2c(c1)c(-c1cccc3ccccc13)cc1c3ccccc3c(-c3cccc4ccccc34)cc21.Clc1ccc2c(c1)c(Br)cc1c3ccccc3c(Br)cc21.OB(O)c1cccc2ccccc12.
What is the InChIKey of 2-chloro-6,12-dinaphthalen-1-ylchrysene;6,12-dibromo-2-chlorochrysene;methane;naphthalen-1-ylboronic acid?
The InChIKey is JVECHCHJUBVBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23Cl.C18H9Br2Cl.C10H9BO2.3CH4/c39-26-19-20-33-34(21-26)36(30-18-8-12-25-10-2-4-14-28(25)30)23-37-32-16-6-5-15-31(32)35(22-38(33)37)29-17-7-11-24-9-1-3-13-27(24)29;19-17-8-15-12-6-5-10(21)7-16(12)18(20)9-14(15)11-3-1-2-4-13(11)17;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;;;/h1-23H;1-9H;1-7,12-13H;3*1H4.
What are the key properties of 2-chloro-6,12-dinaphthalen-1-ylchrysene;6,12-dibromo-2-chlorochrysene;methane;naphthalen-1-ylboronic acid?
2-chloro-6,12-dinaphthalen-1-ylchrysene;6,12-dibromo-2-chlorochrysene;methane;naphthalen-1-ylboronic acid has a molecular weight of 1155.71 g/mol, XLogP of 21.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6,12-dinaphthalen-1-ylchrysene;6,12-dibromo-2-chlorochrysene;methane;naphthalen-1-ylboronic acid is sourced from PubChem (CID 159033474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).