2,7-di(phenanthren-2-yl)triphenylene

C46H28 — CID 58160997

IUPAC2,7-di(phenanthren-2-yl)triphenylene
SMILESc1ccc2c(c1)ccc1cc(-c3ccc4c5ccc(-c6ccc7c(ccc8ccccc87)c6)cc5c5ccccc5c4c3)ccc12
InChIInChI=1S/C46H28/c1-3-9-37-29(7-1)13-15-35-25-31(17-21-39(35)37)33-19-23-43-44-24-20-34(28-46(44)42-12-6-5-11-41(42)45(43)27-33)32-18-22-40-36(26-32)16-14-30-8-2-4-10-38(30)40/h1-28H
InChIKeyOSIUHTCEMJCFPA-UHFFFAOYSA-N
MW580.73 g/mol
LogP13.09
Rot. Bonds2

About 2,7-di(phenanthren-2-yl)triphenylene

2,7-di(phenanthren-2-yl)triphenylene (PubChem CID 58160997) has the molecular formula C46H28 and a molecular weight of 580.73 g/mol. Its IUPAC name is 2,7-di(phenanthren-2-yl)triphenylene.

Molecular Properties

Compound Name2,7-di(phenanthren-2-yl)triphenylene
PubChem CID58160997
Molecular FormulaC46H28
Molecular Weight580.73 g/mol
Exact Mass580.22
IUPAC Name2,7-di(phenanthren-2-yl)triphenylene
SMILESc1ccc2c(c1)ccc1cc(-c3ccc4c5ccc(-c6ccc7c(ccc8ccccc87)c6)cc5c5ccccc5c4c3)ccc12
InChIInChI=1S/C46H28/c1-3-9-37-29(7-1)13-15-35-25-31(17-21-39(35)37)33-19-23-43-44-24-20-34(28-46(44)42-12-6-5-11-41(42)45(43)27-33)32-18-22-40-36(26-32)16-14-30-8-2-4-10-38(30)40/h1-28H
InChIKeyOSIUHTCEMJCFPA-UHFFFAOYSA-N
XLogP13.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 513.09
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

3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
CID 123221048
3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443
2-naphthalen-2-ylphenanthrene
CID 90738367
2-naphthalen-2-yl-6,12-di(phenanthren-2-yl)chrysene
CID 58511683
ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene
CID 144660008
2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene
CID 58501184
3-chrysen-3-yl-9-phenylchrysene
CID 140818401
2-(3-naphthalen-2-yl-5-triphenylen-2-ylphenyl)triphenylene
CID 123747688
2-(6-phenanthren-2-ylpyren-1-yl)triphenylene
CID 176846459
heptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene
CID 164669270
2,7-dinaphthalen-2-yl-9-phenanthren-9-ylphenanthrene
CID 59629127
21-[4-(6-phenanthren-2-ylnaphthalen-2-yl)phenyl]-14-oxaheptacyclo[15.12.0.03,15.04,13.06,11.018,23.024,29]nonacosa-1,3(15),4,6,8,10,12,16,18(23),19,21,24,26,28-tetradecaene
CID 164721197

Frequently Asked Questions

What is the IUPAC name of 2,7-di(phenanthren-2-yl)triphenylene?
The IUPAC name of 2,7-di(phenanthren-2-yl)triphenylene (CID 58160997) is 2,7-di(phenanthren-2-yl)triphenylene.
What is the SMILES notation for 2,7-di(phenanthren-2-yl)triphenylene?
The canonical SMILES for 2,7-di(phenanthren-2-yl)triphenylene is c1ccc2c(c1)ccc1cc(-c3ccc4c5ccc(-c6ccc7c(ccc8ccccc87)c6)cc5c5ccccc5c4c3)ccc12.
What is the InChIKey of 2,7-di(phenanthren-2-yl)triphenylene?
The InChIKey is OSIUHTCEMJCFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28/c1-3-9-37-29(7-1)13-15-35-25-31(17-21-39(35)37)33-19-23-43-44-24-20-34(28-46(44)42-12-6-5-11-41(42)45(43)27-33)32-18-22-40-36(26-32)16-14-30-8-2-4-10-38(30)40/h1-28H.
What are the key properties of 2,7-di(phenanthren-2-yl)triphenylene?
2,7-di(phenanthren-2-yl)triphenylene has a molecular weight of 580.73 g/mol, XLogP of 13.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-di(phenanthren-2-yl)triphenylene is sourced from PubChem (CID 58160997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).