1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene

C72H42 — CID 20596756

IUPAC1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene
SMILESc1ccc(-c2c(-c3ccc4ccc5cccc6ccc3c4c56)c(-c3ccccc3)c(-c3ccc4ccc5cccc6ccc3c4c56)c(-c3ccccc3)c2-c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C72H42/c1-4-13-43(14-5-1)67-70(58-40-34-52-28-25-46-19-10-22-49-31-37-55(58)64(52)61(46)49)68(44-15-6-2-7-16-44)72(60-42-36-54-30-27-48-21-12-24-51-33-39-57(60)66(54)63(48)51)69(45-17-8-3-9-18-45)71(67)59-41-35-53-29-26-47-20-11-23-50-32-38-56(59)65(53)62(47)50/h1-42H
InChIKeyZJNDSJBSHZAUHD-UHFFFAOYSA-N
MW907.13 g/mol
LogP20.38
Rot. Bonds6

About 1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene

1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene (PubChem CID 20596756) has the molecular formula C72H42 and a molecular weight of 907.13 g/mol. Its IUPAC name is 1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene.

Molecular Properties

Compound Name1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene
PubChem CID20596756
Molecular FormulaC72H42
Molecular Weight907.13 g/mol
Exact Mass906.33
IUPAC Name1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene
SMILESc1ccc(-c2c(-c3ccc4ccc5cccc6ccc3c4c56)c(-c3ccccc3)c(-c3ccc4ccc5cccc6ccc3c4c56)c(-c3ccccc3)c2-c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C72H42/c1-4-13-43(14-5-1)67-70(58-40-34-52-28-25-46-19-10-22-49-31-37-55(58)64(52)61(46)49)68(44-15-6-2-7-16-44)72(60-42-36-54-30-27-48-21-12-24-51-33-39-57(60)66(54)63(48)51)69(45-17-8-3-9-18-45)71(67)59-41-35-53-29-26-47-20-11-23-50-32-38-56(59)65(53)62(47)50/h1-42H
InChIKeyZJNDSJBSHZAUHD-UHFFFAOYSA-N
XLogP20.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.13
LogP ≤ 520.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 174032889
CID 174032889
1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene
CID 59993826
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
1,8-di(pyren-1-yl)pyrene
CID 58915622
1-[2-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]pyrene
CID 164706329
1-[9,10-bis(4-phenylphenyl)anthracen-2-yl]pyrene
CID 59859301
9-[4-[3,5-bis[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]-10-phenylanthracene;1-[4-[3,5-bis(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 159677648
3,4-diphenyl-2-pyren-1-ylfuran
CID 166509128
1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997
1-(2-phenyl-3-pyren-1-ylphenyl)pyrene;1-(2-phenyl-6-pyren-1-ylphenyl)pyrene;1-(4-phenyl-2-pyren-1-ylphenyl)pyrene
CID 158695743
1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene
CID 140869475
5-(10-phenylanthracen-9-yl)-2-pyren-1-ylpyrimidine
CID 88869052

Frequently Asked Questions

What is the IUPAC name of 1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene?
The IUPAC name of 1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene (CID 20596756) is 1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene.
What is the SMILES notation for 1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene?
The canonical SMILES for 1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene is c1ccc(-c2c(-c3ccc4ccc5cccc6ccc3c4c56)c(-c3ccccc3)c(-c3ccc4ccc5cccc6ccc3c4c56)c(-c3ccccc3)c2-c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of 1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene?
The InChIKey is ZJNDSJBSHZAUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42/c1-4-13-43(14-5-1)67-70(58-40-34-52-28-25-46-19-10-22-49-31-37-55(58)64(52)61(46)49)68(44-15-6-2-7-16-44)72(60-42-36-54-30-27-48-21-12-24-51-33-39-57(60)66(54)63(48)51)69(45-17-8-3-9-18-45)71(67)59-41-35-53-29-26-47-20-11-23-50-32-38-56(59)65(53)62(47)50/h1-42H.
What are the key properties of 1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene?
1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene has a molecular weight of 907.13 g/mol, XLogP of 20.38, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene is sourced from PubChem (CID 20596756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).