7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene

C58H46 — CID 176846435

IUPAC7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene
SMILESCC(C)(C)c1cc2ccc3c(-c4ccccc4)cc(-c4cccc(-c5cc(-c6ccccc6)c6ccc7cc(C(C)(C)C)cc8ccc5c6c78)c4)c4ccc(c1)c2c34
InChIInChI=1S/C58H46/c1-57(2,3)43-29-39-20-24-45-49(35-14-9-7-10-15-35)33-51(47-26-22-41(31-43)53(39)55(45)47)37-18-13-19-38(28-37)52-34-50(36-16-11-8-12-17-36)46-25-21-40-30-44(58(4,5)6)32-42-23-27-48(52)56(46)54(40)42/h7-34H,1-6H3
InChIKeyBUFOKFLRIYUJTN-UHFFFAOYSA-N
MW743.01 g/mol
LogP16.74
Rot. Bonds4

About 7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene

7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene (PubChem CID 176846435) has the molecular formula C58H46 and a molecular weight of 743.01 g/mol. Its IUPAC name is 7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene.

Molecular Properties

Compound Name7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene
PubChem CID176846435
Molecular FormulaC58H46
Molecular Weight743.01 g/mol
Exact Mass742.36
IUPAC Name7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene
SMILESCC(C)(C)c1cc2ccc3c(-c4ccccc4)cc(-c4cccc(-c5cc(-c6ccccc6)c6ccc7cc(C(C)(C)C)cc8ccc5c6c78)c4)c4ccc(c1)c2c34
InChIInChI=1S/C58H46/c1-57(2,3)43-29-39-20-24-45-49(35-14-9-7-10-15-35)33-51(47-26-22-41(31-43)53(39)55(45)47)37-18-13-19-38(28-37)52-34-50(36-16-11-8-12-17-36)46-25-21-40-30-44(58(4,5)6)32-42-23-27-48(52)56(46)54(40)42/h7-34H,1-6H3
InChIKeyBUFOKFLRIYUJTN-UHFFFAOYSA-N
XLogP16.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.01
LogP ≤ 516.74
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

4-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]dibenzofuran
CID 58273508
2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
CID 58028936
2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine
CID 58028994
1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene
CID 59391073
4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]dibenzofuran;ethane
CID 145470011
2-[(1Z)-buta-1,3-dienyl]-4-(7-tert-butyl-3-phenylpyren-1-yl)aniline
CID 163586072
2-[2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
CID 58028851
1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene
CID 160998212
2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]-1H-benzimidazole
CID 58028975
2-[7-tert-butyl-3-(2-phenylphenyl)pyren-1-yl]pyridine
CID 58028956
1,6-bis(3-naphthalen-2-ylphenyl)-3,8-diphenylpyrene
CID 170778813
(7-tert-butyl-3-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 59390352

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene?
The IUPAC name of 7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene (CID 176846435) is 7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene.
What is the SMILES notation for 7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene?
The canonical SMILES for 7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene is CC(C)(C)c1cc2ccc3c(-c4ccccc4)cc(-c4cccc(-c5cc(-c6ccccc6)c6ccc7cc(C(C)(C)C)cc8ccc5c6c78)c4)c4ccc(c1)c2c34.
What is the InChIKey of 7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene?
The InChIKey is BUFOKFLRIYUJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46/c1-57(2,3)43-29-39-20-24-45-49(35-14-9-7-10-15-35)33-51(47-26-22-41(31-43)53(39)55(45)47)37-18-13-19-38(28-37)52-34-50(36-16-11-8-12-17-36)46-25-21-40-30-44(58(4,5)6)32-42-23-27-48(52)56(46)54(40)42/h7-34H,1-6H3.
What are the key properties of 7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene?
7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene has a molecular weight of 743.01 g/mol, XLogP of 16.74, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene is sourced from PubChem (CID 176846435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).