1,3,6,8-tetrakis(2,4,6-trimethylphenyl)pyrene

C52H50 — CID 59575113

IUPAC1,3,6,8-tetrakis(2,4,6-trimethylphenyl)pyrene
SMILESCc1cc(C)c(-c2cc(-c3c(C)cc(C)cc3C)c3ccc4c(-c5c(C)cc(C)cc5C)cc(-c5c(C)cc(C)cc5C)c5ccc2c3c54)c(C)c1
InChIInChI=1S/C52H50/c1-27-17-31(5)47(32(6)18-27)43-25-44(48-33(7)19-28(2)20-34(48)8)40-15-16-42-46(50-37(11)23-30(4)24-38(50)12)26-45(41-14-13-39(43)51(40)52(41)42)49-35(9)21-29(3)22-36(49)10/h13-26H,1-12H3
InChIKeyUMFZQRKORJQNSM-UHFFFAOYSA-N
MW674.97 g/mol
LogP14.95
Rot. Bonds4

About 1,3,6,8-tetrakis(2,4,6-trimethylphenyl)pyrene

1,3,6,8-tetrakis(2,4,6-trimethylphenyl)pyrene (PubChem CID 59575113) has the molecular formula C52H50 and a molecular weight of 674.97 g/mol. Its IUPAC name is 1,3,6,8-tetrakis(2,4,6-trimethylphenyl)pyrene.

Molecular Properties

Compound Name1,3,6,8-tetrakis(2,4,6-trimethylphenyl)pyrene
PubChem CID59575113
Molecular FormulaC52H50
Molecular Weight674.97 g/mol
Exact Mass674.39
IUPAC Name1,3,6,8-tetrakis(2,4,6-trimethylphenyl)pyrene
SMILESCc1cc(C)c(-c2cc(-c3c(C)cc(C)cc3C)c3ccc4c(-c5c(C)cc(C)cc5C)cc(-c5c(C)cc(C)cc5C)c5ccc2c3c54)c(C)c1
InChIInChI=1S/C52H50/c1-27-17-31(5)47(32(6)18-27)43-25-44(48-33(7)19-28(2)20-34(48)8)40-15-16-42-46(50-37(11)23-30(4)24-38(50)12)26-45(41-14-13-39(43)51(40)52(41)42)49-35(9)21-29(3)22-36(49)10/h13-26H,1-12H3
InChIKeyUMFZQRKORJQNSM-UHFFFAOYSA-N
XLogP14.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.97
LogP ≤ 514.95
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

1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene;bis(1,2-xylene)
CID 139091331
2-[6-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazine
CID 58454357
cyclododecene;1,3,6,8-tetrakis(4-methoxy-2,6-dimethylphenyl)pyrene
CID 139091326
9,20-bis(2,4,6-trimethylphenyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,9,11,13,15,17,19,21,23,25-tetradecaene
CID 71816692
1,2,3-trimethyl-4-(2,4,6-trimethylphenyl)benzene
CID 91568934
5-(2,4,6-trimethylphenyl)benzene-1,2,4-triol
CID 101299568
[4-[3,8-bis(2,6-dimethylphenyl)-6-(4-trimethylsilylphenyl)pyren-1-yl]phenyl]-trimethylsilane
CID 59391265
CID 139248972
CID 139248972
bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene);1,3,6,8-tetrakis[4-(methoxymethyl)-2,6-dimethylphenyl]pyrene
CID 139091337
CID 134905872
CID 134905872
2,6-bis(2,4,6-trimethylphenyl)benzeneselenolate
CID 132518583
CID 137158148
CID 137158148

Frequently Asked Questions

What is the IUPAC name of 1,3,6,8-tetrakis(2,4,6-trimethylphenyl)pyrene?
The IUPAC name of 1,3,6,8-tetrakis(2,4,6-trimethylphenyl)pyrene (CID 59575113) is 1,3,6,8-tetrakis(2,4,6-trimethylphenyl)pyrene.
What is the SMILES notation for 1,3,6,8-tetrakis(2,4,6-trimethylphenyl)pyrene?
The canonical SMILES for 1,3,6,8-tetrakis(2,4,6-trimethylphenyl)pyrene is Cc1cc(C)c(-c2cc(-c3c(C)cc(C)cc3C)c3ccc4c(-c5c(C)cc(C)cc5C)cc(-c5c(C)cc(C)cc5C)c5ccc2c3c54)c(C)c1.
What is the InChIKey of 1,3,6,8-tetrakis(2,4,6-trimethylphenyl)pyrene?
The InChIKey is UMFZQRKORJQNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50/c1-27-17-31(5)47(32(6)18-27)43-25-44(48-33(7)19-28(2)20-34(48)8)40-15-16-42-46(50-37(11)23-30(4)24-38(50)12)26-45(41-14-13-39(43)51(40)52(41)42)49-35(9)21-29(3)22-36(49)10/h13-26H,1-12H3.
What are the key properties of 1,3,6,8-tetrakis(2,4,6-trimethylphenyl)pyrene?
1,3,6,8-tetrakis(2,4,6-trimethylphenyl)pyrene has a molecular weight of 674.97 g/mol, XLogP of 14.95, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,8-tetrakis(2,4,6-trimethylphenyl)pyrene is sourced from PubChem (CID 59575113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).