11-bromo-9,14-dinaphthalen-2-ylbenzo[b]triphenylene

C42H25Br — CID 58151215

IUPAC11-bromo-9,14-dinaphthalen-2-ylbenzo[b]triphenylene
SMILESBrc1ccc2c(-c3ccc4ccccc4c3)c3c4ccccc4c4ccccc4c3c(-c3ccc4ccccc4c3)c2c1
InChIInChI=1S/C42H25Br/c43-32-21-22-37-38(25-32)40(31-20-18-27-10-2-4-12-29(27)24-31)42-36-16-8-6-14-34(36)33-13-5-7-15-35(33)41(42)39(37)30-19-17-26-9-1-3-11-28(26)23-30/h1-25H
InChIKeyYMDXVYCMBQWKLD-UHFFFAOYSA-N
MW609.57 g/mol
LogP12.70
Rot. Bonds2

About 11-bromo-9,14-dinaphthalen-2-ylbenzo[b]triphenylene

11-bromo-9,14-dinaphthalen-2-ylbenzo[b]triphenylene (PubChem CID 58151215) has the molecular formula C42H25Br and a molecular weight of 609.57 g/mol. Its IUPAC name is 11-bromo-9,14-dinaphthalen-2-ylbenzo[b]triphenylene.

Molecular Properties

Compound Name11-bromo-9,14-dinaphthalen-2-ylbenzo[b]triphenylene
PubChem CID58151215
Molecular FormulaC42H25Br
Molecular Weight609.57 g/mol
Exact Mass608.11
IUPAC Name11-bromo-9,14-dinaphthalen-2-ylbenzo[b]triphenylene
SMILESBrc1ccc2c(-c3ccc4ccccc4c3)c3c4ccccc4c4ccccc4c3c(-c3ccc4ccccc4c3)c2c1
InChIInChI=1S/C42H25Br/c43-32-21-22-37-38(25-32)40(31-20-18-27-10-2-4-12-29(27)24-31)42-36-16-8-6-14-34(36)33-13-5-7-15-35(33)41(42)39(37)30-19-17-26-9-1-3-11-28(26)23-30/h1-25H
InChIKeyYMDXVYCMBQWKLD-UHFFFAOYSA-N
XLogP12.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.57
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-bromo-9,10-bis(4-naphthalen-2-ylphenyl)anthracene
CID 58121670
9-naphthalen-2-yl-10-[7-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]anthracene
CID 153438358
2,6-dibromoanthracene-9,10-dione;2,6-dibromo-9,10-dinaphthalen-2-ylanthracene
CID 162006378
2-(2,10-dinaphthalen-2-ylanthracen-9-yl)triphenylene
CID 58322673
2-[10-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracen-9-yl]triphenylene
CID 123954707
9-(7-bromonaphthalen-2-yl)-10-phenylanthracene
CID 134391865
1-bromo-4-iodobenzene;2-(4-bromophenyl)naphthalene;9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene
CID 161268900
9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene
CID 59136606
2,7,9,10-tetranaphthalen-2-ylphenanthrene
CID 21136771
7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
CID 58453918
9-(4-naphthalen-2-ylphenyl)-10-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracene
CID 123965396
5-(10-benzo[c]phenanthren-5-yl-2-naphthalen-2-ylanthracen-9-yl)benzo[c]phenanthrene
CID 59622690

Frequently Asked Questions

What is the IUPAC name of 11-bromo-9,14-dinaphthalen-2-ylbenzo[b]triphenylene?
The IUPAC name of 11-bromo-9,14-dinaphthalen-2-ylbenzo[b]triphenylene (CID 58151215) is 11-bromo-9,14-dinaphthalen-2-ylbenzo[b]triphenylene.
What is the SMILES notation for 11-bromo-9,14-dinaphthalen-2-ylbenzo[b]triphenylene?
The canonical SMILES for 11-bromo-9,14-dinaphthalen-2-ylbenzo[b]triphenylene is Brc1ccc2c(-c3ccc4ccccc4c3)c3c4ccccc4c4ccccc4c3c(-c3ccc4ccccc4c3)c2c1.
What is the InChIKey of 11-bromo-9,14-dinaphthalen-2-ylbenzo[b]triphenylene?
The InChIKey is YMDXVYCMBQWKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25Br/c43-32-21-22-37-38(25-32)40(31-20-18-27-10-2-4-12-29(27)24-31)42-36-16-8-6-14-34(36)33-13-5-7-15-35(33)41(42)39(37)30-19-17-26-9-1-3-11-28(26)23-30/h1-25H.
What are the key properties of 11-bromo-9,14-dinaphthalen-2-ylbenzo[b]triphenylene?
11-bromo-9,14-dinaphthalen-2-ylbenzo[b]triphenylene has a molecular weight of 609.57 g/mol, XLogP of 12.70, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-9,14-dinaphthalen-2-ylbenzo[b]triphenylene is sourced from PubChem (CID 58151215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).