1,3,6-triphenyl-8-[3-(1,6,8-triphenylpyren-4-yl)-5-(3,6,8-triphenylpyren-1-yl)phenyl]pyrene

C108H66 — CID 59993828

IUPAC1,3,6-triphenyl-8-[3-(1,6,8-triphenylpyren-4-yl)-5-(3,6,8-triphenylpyren-1-yl)phenyl]pyrene
SMILESc1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5cc(-c6cc(-c7ccccc7)c7ccc8c(-c9ccccc9)cc(-c9ccccc9)c9ccc6c7c89)cc(-c6cc7c(-c8ccccc8)cc(-c8ccccc8)c8ccc9c(-c%10ccccc%10)ccc6c9c87)c5)cc(-c5ccccc5)c5ccc2c3c54)cc1
InChIInChI=1S/C108H66/c1-10-28-67(29-11-1)79-46-47-88-101(66-102-98(75-44-26-9-27-45-75)63-95(72-38-20-6-21-39-72)87-49-48-80(79)103(88)108(87)102)78-59-76(99-64-96(73-40-22-7-23-41-73)85-52-50-81-91(68-30-12-2-13-31-68)61-93(70-34-16-4-17-35-70)83-54-56-89(99)106(85)104(81)83)58-77(60-78)100-65-97(74-42-24-8-25-43-74)86-53-51-82-92(69-32-14-3-15-33-69)62-94(71-36-18-5-19-37-71)84-55-57-90(100)107(86)105(82)84/h1-66H
InChIKeyLQBPKTNEYXPUPB-UHFFFAOYSA-N
MW1363.72 g/mol
LogP30.38
Rot. Bonds12

About 1,3,6-triphenyl-8-[3-(1,6,8-triphenylpyren-4-yl)-5-(3,6,8-triphenylpyren-1-yl)phenyl]pyrene

1,3,6-triphenyl-8-[3-(1,6,8-triphenylpyren-4-yl)-5-(3,6,8-triphenylpyren-1-yl)phenyl]pyrene (PubChem CID 59993828) has the molecular formula C108H66 and a molecular weight of 1363.72 g/mol. Its IUPAC name is 1,3,6-triphenyl-8-[3-(1,6,8-triphenylpyren-4-yl)-5-(3,6,8-triphenylpyren-1-yl)phenyl]pyrene.

Molecular Properties

Compound Name1,3,6-triphenyl-8-[3-(1,6,8-triphenylpyren-4-yl)-5-(3,6,8-triphenylpyren-1-yl)phenyl]pyrene
PubChem CID59993828
Molecular FormulaC108H66
Molecular Weight1363.72 g/mol
Exact Mass1362.52
IUPAC Name1,3,6-triphenyl-8-[3-(1,6,8-triphenylpyren-4-yl)-5-(3,6,8-triphenylpyren-1-yl)phenyl]pyrene
SMILESc1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5cc(-c6cc(-c7ccccc7)c7ccc8c(-c9ccccc9)cc(-c9ccccc9)c9ccc6c7c89)cc(-c6cc7c(-c8ccccc8)cc(-c8ccccc8)c8ccc9c(-c%10ccccc%10)ccc6c9c87)c5)cc(-c5ccccc5)c5ccc2c3c54)cc1
InChIInChI=1S/C108H66/c1-10-28-67(29-11-1)79-46-47-88-101(66-102-98(75-44-26-9-27-45-75)63-95(72-38-20-6-21-39-72)87-49-48-80(79)103(88)108(87)102)78-59-76(99-64-96(73-40-22-7-23-41-73)85-52-50-81-91(68-30-12-2-13-31-68)61-93(70-34-16-4-17-35-70)83-54-56-89(99)106(85)104(81)83)58-77(60-78)100-65-97(74-42-24-8-25-43-74)86-53-51-82-92(69-32-14-3-15-33-69)62-94(71-36-18-5-19-37-71)84-55-57-90(100)107(86)105(82)84/h1-66H
InChIKeyLQBPKTNEYXPUPB-UHFFFAOYSA-N
XLogP30.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001363.72
LogP ≤ 530.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3,6-triphenyl-8-[3-(1,6,8-triphenylpyren-4-yl)-5-(3,6,8-triphenylpyren-1-yl)phenyl]pyrene with MolForge

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Related Compounds

deuteride;1,3,6,8-tetraphenylpyrene
CID 159757384
1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene
CID 59391253
1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene
CID 59391073
benzene;1,2,3,4,5,6-hexakis-phenylbenzene;1,3,6,8-tetraphenylpyrene
CID 165101849
1,3,6-tris(4-phenylphenyl)pyrene
CID 123689600
1,6-bis(4-phenylnaphthalen-1-yl)-3,8-bis(2-phenylphenyl)pyrene
CID 59391228
1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene
CID 170778741
4-naphthalen-2-yl-1,6-diphenylpyrene
CID 167335387
1,6-bis(3,5-diphenylphenyl)pyrene
CID 59133444
1-(4-fluorophenyl)-3,6,8-triphenylpyrene
CID 59391144
6-(4-fluorophenyl)-1,3-diphenylpyrene
CID 90336828
trimethyl-[4-[3,6,8-tris(3,5-diphenylphenyl)pyren-1-yl]phenyl]silane
CID 59391113

Frequently Asked Questions

What is the IUPAC name of 1,3,6-triphenyl-8-[3-(1,6,8-triphenylpyren-4-yl)-5-(3,6,8-triphenylpyren-1-yl)phenyl]pyrene?
The IUPAC name of 1,3,6-triphenyl-8-[3-(1,6,8-triphenylpyren-4-yl)-5-(3,6,8-triphenylpyren-1-yl)phenyl]pyrene (CID 59993828) is 1,3,6-triphenyl-8-[3-(1,6,8-triphenylpyren-4-yl)-5-(3,6,8-triphenylpyren-1-yl)phenyl]pyrene.
What is the SMILES notation for 1,3,6-triphenyl-8-[3-(1,6,8-triphenylpyren-4-yl)-5-(3,6,8-triphenylpyren-1-yl)phenyl]pyrene?
The canonical SMILES for 1,3,6-triphenyl-8-[3-(1,6,8-triphenylpyren-4-yl)-5-(3,6,8-triphenylpyren-1-yl)phenyl]pyrene is c1ccc(-c2cc(-c3ccccc3)c3ccc4c(-c5cc(-c6cc(-c7ccccc7)c7ccc8c(-c9ccccc9)cc(-c9ccccc9)c9ccc6c7c89)cc(-c6cc7c(-c8ccccc8)cc(-c8ccccc8)c8ccc9c(-c%10ccccc%10)ccc6c9c87)c5)cc(-c5ccccc5)c5ccc2c3c54)cc1.
What is the InChIKey of 1,3,6-triphenyl-8-[3-(1,6,8-triphenylpyren-4-yl)-5-(3,6,8-triphenylpyren-1-yl)phenyl]pyrene?
The InChIKey is LQBPKTNEYXPUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H66/c1-10-28-67(29-11-1)79-46-47-88-101(66-102-98(75-44-26-9-27-45-75)63-95(72-38-20-6-21-39-72)87-49-48-80(79)103(88)108(87)102)78-59-76(99-64-96(73-40-22-7-23-41-73)85-52-50-81-91(68-30-12-2-13-31-68)61-93(70-34-16-4-17-35-70)83-54-56-89(99)106(85)104(81)83)58-77(60-78)100-65-97(74-42-24-8-25-43-74)86-53-51-82-92(69-32-14-3-15-33-69)62-94(71-36-18-5-19-37-71)84-55-57-90(100)107(86)105(82)84/h1-66H.
What are the key properties of 1,3,6-triphenyl-8-[3-(1,6,8-triphenylpyren-4-yl)-5-(3,6,8-triphenylpyren-1-yl)phenyl]pyrene?
1,3,6-triphenyl-8-[3-(1,6,8-triphenylpyren-4-yl)-5-(3,6,8-triphenylpyren-1-yl)phenyl]pyrene has a molecular weight of 1363.72 g/mol, XLogP of 30.38, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-triphenyl-8-[3-(1,6,8-triphenylpyren-4-yl)-5-(3,6,8-triphenylpyren-1-yl)phenyl]pyrene is sourced from PubChem (CID 59993828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).