4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene

C76H42 — CID 140757115

IUPAC4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene
SMILESc1cc2ccc3cccc4c(-c5cc(-c6cc(-c7cc8cccc9ccc%10cccc7c%10c98)cc(-c7cc8cccc9ccc%10cccc7c%10c98)c6)cc(-c6cc7cccc8ccc9cccc6c9c87)c5)cc(c1)c2c34
InChIInChI=1S/C76H42/c1-9-43-25-29-47-13-5-21-61-65(39-51(17-1)69(43)73(47)61)57-33-55(34-58(37-57)66-40-52-18-2-10-44-26-30-48-14-6-22-62(66)74(48)70(44)52)56-35-59(67-41-53-19-3-11-45-27-31-49-15-7-23-63(67)75(49)71(45)53)38-60(36-56)68-42-54-20-4-12-46-28-32-50-16-8-24-64(68)76(50)72(46)54/h1-42H
InChIKeySCIMPBGALQCWNX-UHFFFAOYSA-N
MW955.17 g/mol
LogP21.61
Rot. Bonds5

About 4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene

4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene (PubChem CID 140757115) has the molecular formula C76H42 and a molecular weight of 955.17 g/mol. Its IUPAC name is 4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene.

Molecular Properties

Compound Name4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene
PubChem CID140757115
Molecular FormulaC76H42
Molecular Weight955.17 g/mol
Exact Mass954.33
IUPAC Name4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene
SMILESc1cc2ccc3cccc4c(-c5cc(-c6cc(-c7cc8cccc9ccc%10cccc7c%10c98)cc(-c7cc8cccc9ccc%10cccc7c%10c98)c6)cc(-c6cc7cccc8ccc9cccc6c9c87)c5)cc(c1)c2c34
InChIInChI=1S/C76H42/c1-9-43-25-29-47-13-5-21-61-65(39-51(17-1)69(43)73(47)61)57-33-55(34-58(37-57)66-40-52-18-2-10-44-26-30-48-14-6-22-62(66)74(48)70(44)52)56-35-59(67-41-53-19-3-11-45-27-31-49-15-7-23-63(67)75(49)71(45)53)38-60(36-56)68-42-54-20-4-12-46-28-32-50-16-8-24-64(68)76(50)72(46)54/h1-42H
InChIKeySCIMPBGALQCWNX-UHFFFAOYSA-N
XLogP21.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.17
LogP ≤ 521.61
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

2-(3-pyren-4-ylphenyl)pyrene
CID 168812649
4-(7-pyren-4-ylnaphthalen-2-yl)pyrene
CID 59805090
19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene
CID 167412019
1-pyren-4-ylpyrene
CID 71343129
1-(3-pyren-2-ylphenyl)pyrene
CID 156656908
2-pyren-1-ylperylene
CID 91500760
4-phenanthren-9-ylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaene
CID 167410426
1-(3-bromo-5-pyren-1-ylphenyl)pyrene
CID 71424737
5-phenyl-1-(3-phenylnaphthalen-2-yl)pyrene
CID 91537355
2-(4-phenylnaphthalen-1-yl)pyrene
CID 140737016
4-[10-(2-phenylphenyl)anthracen-9-yl]pyrene
CID 140784013
1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene
CID 178182217

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene?
The IUPAC name of 4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene (CID 140757115) is 4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene.
What is the SMILES notation for 4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene?
The canonical SMILES for 4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene is c1cc2ccc3cccc4c(-c5cc(-c6cc(-c7cc8cccc9ccc%10cccc7c%10c98)cc(-c7cc8cccc9ccc%10cccc7c%10c98)c6)cc(-c6cc7cccc8ccc9cccc6c9c87)c5)cc(c1)c2c34.
What is the InChIKey of 4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene?
The InChIKey is SCIMPBGALQCWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H42/c1-9-43-25-29-47-13-5-21-61-65(39-51(17-1)69(43)73(47)61)57-33-55(34-58(37-57)66-40-52-18-2-10-44-26-30-48-14-6-22-62(66)74(48)70(44)52)56-35-59(67-41-53-19-3-11-45-27-31-49-15-7-23-63(67)75(49)71(45)53)38-60(36-56)68-42-54-20-4-12-46-28-32-50-16-8-24-64(68)76(50)72(46)54/h1-42H.
What are the key properties of 4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene?
4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene has a molecular weight of 955.17 g/mol, XLogP of 21.61, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene is sourced from PubChem (CID 140757115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).