1-bromo-4-iodobenzene;2-(4-bromophenyl)naphthalene;9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene

C72H47Br2I — CID 161268900

IUPAC1-bromo-4-iodobenzene;2-(4-bromophenyl)naphthalene;9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene
SMILESBrc1ccc(-c2ccc3ccccc3c2)cc1.Brc1ccc(I)cc1.c1ccc2cc(-c3ccc(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6ccc7ccccc7c6)c5c4)cc3)ccc2c1
InChIInChI=1S/C50H32.C16H11Br.C6H4BrI/c1-4-12-38-29-41(24-21-33(38)9-1)36-17-19-37(20-18-36)42-27-28-47-48(32-42)50(44-26-23-35-11-3-6-14-40(35)31-44)46-16-8-7-15-45(46)49(47)43-25-22-34-10-2-5-13-39(34)30-43;17-16-9-7-13(8-10-16)15-6-5-12-3-1-2-4-14(12)11-15;7-5-1-3-6(8)4-2-5/h1-32H;1-11H;1-4H
InChIKeyVDNYBQHISXTOBA-UHFFFAOYSA-N
MW1198.88 g/mol
LogP22.44
Rot. Bonds5

About 1-bromo-4-iodobenzene;2-(4-bromophenyl)naphthalene;9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene

1-bromo-4-iodobenzene;2-(4-bromophenyl)naphthalene;9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene (PubChem CID 161268900) has the molecular formula C72H47Br2I and a molecular weight of 1198.88 g/mol. Its IUPAC name is 1-bromo-4-iodobenzene;2-(4-bromophenyl)naphthalene;9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene.

Molecular Properties

Compound Name1-bromo-4-iodobenzene;2-(4-bromophenyl)naphthalene;9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene
PubChem CID161268900
Molecular FormulaC72H47Br2I
Molecular Weight1198.88 g/mol
Exact Mass1196.11
IUPAC Name1-bromo-4-iodobenzene;2-(4-bromophenyl)naphthalene;9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene
SMILESBrc1ccc(-c2ccc3ccccc3c2)cc1.Brc1ccc(I)cc1.c1ccc2cc(-c3ccc(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6ccc7ccccc7c6)c5c4)cc3)ccc2c1
InChIInChI=1S/C50H32.C16H11Br.C6H4BrI/c1-4-12-38-29-41(24-21-33(38)9-1)36-17-19-37(20-18-36)42-27-28-47-48(32-42)50(44-26-23-35-11-3-6-14-40(35)31-44)46-16-8-7-15-45(46)49(47)43-25-22-34-10-2-5-13-39(34)30-43;17-16-9-7-13(8-10-16)15-6-5-12-3-1-2-4-14(12)11-15;7-5-1-3-6(8)4-2-5/h1-32H;1-11H;1-4H
InChIKeyVDNYBQHISXTOBA-UHFFFAOYSA-N
XLogP22.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001198.88
LogP ≤ 522.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene
CID 59136606
2-bromo-9,10-bis(4-naphthalen-2-ylphenyl)anthracene
CID 58121670
10-naphthalen-2-yl-9-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-2-yl]-2-phenylanthracene
CID 123979436
2-[10-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracen-9-yl]triphenylene
CID 123954707
10-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-9-phenylanthracene
CID 166566465
2-(2,10-dinaphthalen-2-ylanthracen-9-yl)triphenylene
CID 58322673
9-(4-naphthalen-2-ylphenyl)-10-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracene
CID 123965396
9-naphthalen-2-yl-2-(3-naphthalen-2-ylphenyl)-10-(4-naphthalen-2-ylphenyl)anthracene
CID 162700922
9-naphthalen-2-yl-10-phenyl-2,6-bis(4-phenylphenyl)anthracene
CID 123814094
2,6-dinaphthalen-2-yl-9,10-diphenylanthracene;9,10-dinaphthalen-2-yl-2,6-diphenylanthracene;2,6,9,10-tetraphenylanthracene
CID 158610723
9-bromo-10-naphthalen-2-yl-2,6-diphenylanthracene
CID 58194480
9-naphthalen-2-yl-10-(4-naphthalen-2-ylphenyl)anthracene
CID 21022512

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-iodobenzene;2-(4-bromophenyl)naphthalene;9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene?
The IUPAC name of 1-bromo-4-iodobenzene;2-(4-bromophenyl)naphthalene;9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene (CID 161268900) is 1-bromo-4-iodobenzene;2-(4-bromophenyl)naphthalene;9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene.
What is the SMILES notation for 1-bromo-4-iodobenzene;2-(4-bromophenyl)naphthalene;9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene?
The canonical SMILES for 1-bromo-4-iodobenzene;2-(4-bromophenyl)naphthalene;9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene is Brc1ccc(-c2ccc3ccccc3c2)cc1.Brc1ccc(I)cc1.c1ccc2cc(-c3ccc(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6ccc7ccccc7c6)c5c4)cc3)ccc2c1.
What is the InChIKey of 1-bromo-4-iodobenzene;2-(4-bromophenyl)naphthalene;9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene?
The InChIKey is VDNYBQHISXTOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32.C16H11Br.C6H4BrI/c1-4-12-38-29-41(24-21-33(38)9-1)36-17-19-37(20-18-36)42-27-28-47-48(32-42)50(44-26-23-35-11-3-6-14-40(35)31-44)46-16-8-7-15-45(46)49(47)43-25-22-34-10-2-5-13-39(34)30-43;17-16-9-7-13(8-10-16)15-6-5-12-3-1-2-4-14(12)11-15;7-5-1-3-6(8)4-2-5/h1-32H;1-11H;1-4H.
What are the key properties of 1-bromo-4-iodobenzene;2-(4-bromophenyl)naphthalene;9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene?
1-bromo-4-iodobenzene;2-(4-bromophenyl)naphthalene;9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene has a molecular weight of 1198.88 g/mol, XLogP of 22.44, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-iodobenzene;2-(4-bromophenyl)naphthalene;9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene is sourced from PubChem (CID 161268900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).