1-(2-bromo-5-iodo-3,4,6-trinaphthalen-1-ylphenyl)naphthalene

C46H28BrI — CID 5008774

IUPAC1-(2-bromo-5-iodo-3,4,6-trinaphthalen-1-ylphenyl)naphthalene
SMILESBrc1c(-c2cccc3ccccc23)c(-c2cccc3ccccc23)c(I)c(-c2cccc3ccccc23)c1-c1cccc2ccccc12
InChIInChI=1S/C46H28BrI/c47-45-41(37-25-9-17-29-13-1-5-21-33(29)37)43(39-27-11-19-31-15-3-7-23-35(31)39)46(48)44(40-28-12-20-32-16-4-8-24-36(32)40)42(45)38-26-10-18-30-14-2-6-22-34(30)38/h1-28H
InChIKeySOQZDXYOSHZLQJ-UHFFFAOYSA-N
MW787.54 g/mol
LogP14.33
Rot. Bonds4

About 1-(2-bromo-5-iodo-3,4,6-trinaphthalen-1-ylphenyl)naphthalene

1-(2-bromo-5-iodo-3,4,6-trinaphthalen-1-ylphenyl)naphthalene (PubChem CID 5008774) has the molecular formula C46H28BrI and a molecular weight of 787.54 g/mol. Its IUPAC name is 1-(2-bromo-5-iodo-3,4,6-trinaphthalen-1-ylphenyl)naphthalene.

Molecular Properties

Compound Name1-(2-bromo-5-iodo-3,4,6-trinaphthalen-1-ylphenyl)naphthalene
PubChem CID5008774
Molecular FormulaC46H28BrI
Molecular Weight787.54 g/mol
Exact Mass786.04
IUPAC Name1-(2-bromo-5-iodo-3,4,6-trinaphthalen-1-ylphenyl)naphthalene
SMILESBrc1c(-c2cccc3ccccc23)c(-c2cccc3ccccc23)c(I)c(-c2cccc3ccccc23)c1-c1cccc2ccccc12
InChIInChI=1S/C46H28BrI/c47-45-41(37-25-9-17-29-13-1-5-21-33(29)37)43(39-27-11-19-31-15-3-7-23-35(31)39)46(48)44(40-28-12-20-32-16-4-8-24-36(32)40)42(45)38-26-10-18-30-14-2-6-22-34(30)38/h1-28H
InChIKeySOQZDXYOSHZLQJ-UHFFFAOYSA-N
XLogP14.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.54
LogP ≤ 514.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-naphthalen-1-ylnaphthalene
CID 620109
9-naphthalen-1-yl-10-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphthalen-1-yl]anthracene
CID 59861499
10-bromo-1,8-dinaphthalen-1-ylanthracene
CID 142748884
1-naphthalen-1-ylnaphthalene;tetrahydrochloride
CID 68981096
CID 175282704
CID 175282704
bis(1-naphthalen-1-ylnaphthalene);phosphane
CID 175426418
tetrakis(1-naphthalen-1-ylnaphthalene);tetrahydrochloride
CID 173126408
1-naphthalen-1-yl-4-(5-naphthalen-1-ylnaphthalen-1-yl)naphthalene
CID 59169251
2,3-dinaphthalen-1-ylcycloprop-2-en-1-one
CID 11034120
1,9,10-trinaphthalen-1-ylanthracene
CID 58322859
1-(2,5-dibromo-4-naphthalen-1-ylphenyl)naphthalene
CID 18454866
1-naphthalen-1-ylnaphthalene;ruthenium(2+);dichloride
CID 11327769

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-iodo-3,4,6-trinaphthalen-1-ylphenyl)naphthalene?
The IUPAC name of 1-(2-bromo-5-iodo-3,4,6-trinaphthalen-1-ylphenyl)naphthalene (CID 5008774) is 1-(2-bromo-5-iodo-3,4,6-trinaphthalen-1-ylphenyl)naphthalene.
What is the SMILES notation for 1-(2-bromo-5-iodo-3,4,6-trinaphthalen-1-ylphenyl)naphthalene?
The canonical SMILES for 1-(2-bromo-5-iodo-3,4,6-trinaphthalen-1-ylphenyl)naphthalene is Brc1c(-c2cccc3ccccc23)c(-c2cccc3ccccc23)c(I)c(-c2cccc3ccccc23)c1-c1cccc2ccccc12.
What is the InChIKey of 1-(2-bromo-5-iodo-3,4,6-trinaphthalen-1-ylphenyl)naphthalene?
The InChIKey is SOQZDXYOSHZLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28BrI/c47-45-41(37-25-9-17-29-13-1-5-21-33(29)37)43(39-27-11-19-31-15-3-7-23-35(31)39)46(48)44(40-28-12-20-32-16-4-8-24-36(32)40)42(45)38-26-10-18-30-14-2-6-22-34(30)38/h1-28H.
What are the key properties of 1-(2-bromo-5-iodo-3,4,6-trinaphthalen-1-ylphenyl)naphthalene?
1-(2-bromo-5-iodo-3,4,6-trinaphthalen-1-ylphenyl)naphthalene has a molecular weight of 787.54 g/mol, XLogP of 14.33, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-iodo-3,4,6-trinaphthalen-1-ylphenyl)naphthalene is sourced from PubChem (CID 5008774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).