7,10-dibromo-1,4-diphenyltriphenylene

C30H18Br2 — CID 142691015

IUPAC7,10-dibromo-1,4-diphenyltriphenylene
SMILESBrc1ccc2c(c1)c1cc(Br)ccc1c1c(-c3ccccc3)ccc(-c3ccccc3)c21
InChIInChI=1S/C30H18Br2/c31-21-11-13-25-27(17-21)28-18-22(32)12-14-26(28)30-24(20-9-5-2-6-10-20)16-15-23(29(25)30)19-7-3-1-4-8-19/h1-18H
InChIKeyWLVQSBJOGXHKCI-UHFFFAOYSA-N
MW538.28 g/mol
LogP10.01
Rot. Bonds2

About 7,10-dibromo-1,4-diphenyltriphenylene

7,10-dibromo-1,4-diphenyltriphenylene (PubChem CID 142691015) has the molecular formula C30H18Br2 and a molecular weight of 538.28 g/mol. Its IUPAC name is 7,10-dibromo-1,4-diphenyltriphenylene.

Molecular Properties

Compound Name7,10-dibromo-1,4-diphenyltriphenylene
PubChem CID142691015
Molecular FormulaC30H18Br2
Molecular Weight538.28 g/mol
Exact Mass535.98
IUPAC Name7,10-dibromo-1,4-diphenyltriphenylene
SMILESBrc1ccc2c(c1)c1cc(Br)ccc1c1c(-c3ccccc3)ccc(-c3ccccc3)c21
InChIInChI=1S/C30H18Br2/c31-21-11-13-25-27(17-21)28-18-22(32)12-14-26(28)30-24(20-9-5-2-6-10-20)16-15-23(29(25)30)19-7-3-1-4-8-19/h1-18H
InChIKeyWLVQSBJOGXHKCI-UHFFFAOYSA-N
XLogP10.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.28
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 58569961
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10,21-dibromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
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CID 18379655

Frequently Asked Questions

What is the IUPAC name of 7,10-dibromo-1,4-diphenyltriphenylene?
The IUPAC name of 7,10-dibromo-1,4-diphenyltriphenylene (CID 142691015) is 7,10-dibromo-1,4-diphenyltriphenylene.
What is the SMILES notation for 7,10-dibromo-1,4-diphenyltriphenylene?
The canonical SMILES for 7,10-dibromo-1,4-diphenyltriphenylene is Brc1ccc2c(c1)c1cc(Br)ccc1c1c(-c3ccccc3)ccc(-c3ccccc3)c21.
What is the InChIKey of 7,10-dibromo-1,4-diphenyltriphenylene?
The InChIKey is WLVQSBJOGXHKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18Br2/c31-21-11-13-25-27(17-21)28-18-22(32)12-14-26(28)30-24(20-9-5-2-6-10-20)16-15-23(29(25)30)19-7-3-1-4-8-19/h1-18H.
What are the key properties of 7,10-dibromo-1,4-diphenyltriphenylene?
7,10-dibromo-1,4-diphenyltriphenylene has a molecular weight of 538.28 g/mol, XLogP of 10.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-dibromo-1,4-diphenyltriphenylene is sourced from PubChem (CID 142691015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).