2-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)triphenylene

C60H38 — CID 123878044

IUPAC2-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)triphenylene
SMILESc1ccc(C2=C(c3ccccc3)C(c3ccc4c5ccccc5c5ccccc5c4c3)=C3C2=C(c2ccccc2)c2cc(-c4ccccc4)c(-c4ccccc4)cc23)cc1
InChIInChI=1S/C60H38/c1-6-20-39(21-7-1)50-37-53-54(38-51(50)40-22-8-2-9-23-40)59-58(44-34-35-49-47-32-17-16-30-45(47)46-31-18-19-33-48(46)52(49)36-44)56(42-26-12-4-13-27-42)57(43-28-14-5-15-29-43)60(59)55(53)41-24-10-3-11-25-41/h1-38H
InChIKeySKVGGOPYHHMPQI-UHFFFAOYSA-N
MW758.96 g/mol
LogP15.83
Rot. Bonds6

About 2-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)triphenylene

2-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)triphenylene (PubChem CID 123878044) has the molecular formula C60H38 and a molecular weight of 758.96 g/mol. Its IUPAC name is 2-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)triphenylene.

Molecular Properties

Compound Name2-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)triphenylene
PubChem CID123878044
Molecular FormulaC60H38
Molecular Weight758.96 g/mol
Exact Mass758.30
IUPAC Name2-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)triphenylene
SMILESc1ccc(C2=C(c3ccccc3)C(c3ccc4c5ccccc5c5ccccc5c4c3)=C3C2=C(c2ccccc2)c2cc(-c4ccccc4)c(-c4ccccc4)cc23)cc1
InChIInChI=1S/C60H38/c1-6-20-39(21-7-1)50-37-53-54(38-51(50)40-22-8-2-9-23-40)59-58(44-34-35-49-47-32-17-16-30-45(47)46-31-18-19-33-48(46)52(49)36-44)56(42-26-12-4-13-27-42)57(43-28-14-5-15-29-43)60(59)55(53)41-24-10-3-11-25-41/h1-38H
InChIKeySKVGGOPYHHMPQI-UHFFFAOYSA-N
XLogP15.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.96
LogP ≤ 515.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,6,7-pentakis-phenyl-1-(5-phenylnaphthalen-2-yl)cyclopenta[a]indene
CID 123933383
18-naphthalen-2-yl-19,20,22-triphenylhexacyclo[12.10.0.02,7.08,13.016,23.017,21]tetracosa-1(24),2,4,6,8,10,12,14,16(23),17,19,21-dodecaene
CID 123148312
2,3,4-tris(3-naphthalen-1-ylphenyl)-1,6,7-triphenylcyclopenta[a]indene
CID 159891346
1,2,3,4,6,7-hexakis-phenylcyclopenta[a]indene;1-naphthalen-1-yl-2,3,4,6,7-pentakis-phenylcyclopenta[a]indene;1-naphthalen-2-yl-2,3,4,6,7-pentakis-phenylcyclopenta[a]indene
CID 157435557
1,4,6,7-tetraphenyl-3-(1-phenylnaphthalen-2-yl)-2-(8-phenylnaphthalen-2-yl)cyclopenta[a]indene
CID 123612784
9-(1-anthracen-9-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-4-yl)anthracene;1,4-dinaphthalen-2-yl-2,3,6,7-tetraphenylcyclopenta[a]indene;3-(1-phenanthren-3-yl-2,3,6,7-tetraphenylcyclopenta[a]inden-4-yl)phenanthrene
CID 162049653
2-[2,3,6,7-tetraphenyl-1-(7-phenylnaphthalen-2-yl)cyclopenta[a]inden-4-yl]anthracene
CID 123391662
1-(2-naphthalen-2-ylphenyl)-2,3,4,6,7-pentakis-phenylcyclopenta[a]indene
CID 123582484
9-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)carbazole
CID 123705054
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387
2-[3,5-bis(3,5-diphenylphenyl)phenyl]triphenylene
CID 167425355
1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene
CID 59391253

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)triphenylene?
The IUPAC name of 2-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)triphenylene (CID 123878044) is 2-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)triphenylene.
What is the SMILES notation for 2-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)triphenylene?
The canonical SMILES for 2-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)triphenylene is c1ccc(C2=C(c3ccccc3)C(c3ccc4c5ccccc5c5ccccc5c4c3)=C3C2=C(c2ccccc2)c2cc(-c4ccccc4)c(-c4ccccc4)cc23)cc1.
What is the InChIKey of 2-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)triphenylene?
The InChIKey is SKVGGOPYHHMPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38/c1-6-20-39(21-7-1)50-37-53-54(38-51(50)40-22-8-2-9-23-40)59-58(44-34-35-49-47-32-17-16-30-45(47)46-31-18-19-33-48(46)52(49)36-44)56(42-26-12-4-13-27-42)57(43-28-14-5-15-29-43)60(59)55(53)41-24-10-3-11-25-41/h1-38H.
What are the key properties of 2-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)triphenylene?
2-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)triphenylene has a molecular weight of 758.96 g/mol, XLogP of 15.83, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,6,7-pentakis-phenylcyclopenta[a]inden-1-yl)triphenylene is sourced from PubChem (CID 123878044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).