7-tert-butyl-1-(7-tert-butylpyren-2-yl)-3-[7-(2-methylpropyl)pyren-2-yl]pyrene

C60H50 — CID 123999408

IUPAC7-tert-butyl-1-(7-tert-butylpyren-2-yl)-3-[7-(2-methylpropyl)pyren-2-yl]pyrene
SMILESCC(C)Cc1cc2ccc3cc(-c4cc(-c5cc6ccc7cc(C(C)(C)C)cc8ccc(c5)c6c78)c5ccc6cc(C(C)(C)C)cc7ccc4c5c76)cc4ccc(c1)c2c34
InChIInChI=1S/C60H50/c1-33(2)21-34-22-35-9-11-37-24-45(25-38-12-10-36(23-34)53(35)54(37)38)51-32-52(50-20-18-44-31-48(60(6,7)8)30-43-17-19-49(51)58(50)57(43)44)46-26-39-13-15-41-28-47(59(3,4)5)29-42-16-14-40(27-46)55(39)56(41)42/h9-20,22-33H,21H2,1-8H3
InChIKeyMCCNDXSLOVYUSJ-UHFFFAOYSA-N
MW771.06 g/mol
LogP17.51
Rot. Bonds4

About 7-tert-butyl-1-(7-tert-butylpyren-2-yl)-3-[7-(2-methylpropyl)pyren-2-yl]pyrene

7-tert-butyl-1-(7-tert-butylpyren-2-yl)-3-[7-(2-methylpropyl)pyren-2-yl]pyrene (PubChem CID 123999408) has the molecular formula C60H50 and a molecular weight of 771.06 g/mol. Its IUPAC name is 7-tert-butyl-1-(7-tert-butylpyren-2-yl)-3-[7-(2-methylpropyl)pyren-2-yl]pyrene.

Molecular Properties

Compound Name7-tert-butyl-1-(7-tert-butylpyren-2-yl)-3-[7-(2-methylpropyl)pyren-2-yl]pyrene
PubChem CID123999408
Molecular FormulaC60H50
Molecular Weight771.06 g/mol
Exact Mass770.39
IUPAC Name7-tert-butyl-1-(7-tert-butylpyren-2-yl)-3-[7-(2-methylpropyl)pyren-2-yl]pyrene
SMILESCC(C)Cc1cc2ccc3cc(-c4cc(-c5cc6ccc7cc(C(C)(C)C)cc8ccc(c5)c6c78)c5ccc6cc(C(C)(C)C)cc7ccc4c5c76)cc4ccc(c1)c2c34
InChIInChI=1S/C60H50/c1-33(2)21-34-22-35-9-11-37-24-45(25-38-12-10-36(23-34)53(35)54(37)38)51-32-52(50-20-18-44-31-48(60(6,7)8)30-43-17-19-49(51)58(50)57(43)44)46-26-39-13-15-41-28-47(59(3,4)5)29-42-16-14-40(27-46)55(39)56(41)42/h9-20,22-33H,21H2,1-8H3
InChIKeyMCCNDXSLOVYUSJ-UHFFFAOYSA-N
XLogP17.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.06
LogP ≤ 517.51
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-tert-butyl-4-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-7-(2-methylpropyl)pyrene
CID 59254091
7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene
CID 176846435
7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene
CID 59629648
1,3-ditert-butyl-5-(2-methylpropyl)benzene;2-(2-methylpropyl)naphthalene
CID 159258781
3-[3-[3-[3,5-bis(prop-2-enoyloxymethyl)phenyl]-7-tert-butylpyren-1-yl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate
CID 118933517
2,7-ditert-butylpyrene;ethane
CID 161091366
7-tert-butyl-1,3-dimethylpyrene
CID 10446723
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
5-[4-[7-tert-butyl-3-[4-(6-pyridin-2-yl-3-pyridinyl)phenyl]pyren-1-yl]phenyl]-2-pyridin-2-ylpyridine
CID 58028855
3-[7-[7-tert-butyl-3-[7-(3-hydroxypropyl)-9,9-dimethylfluoren-2-yl]pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol
CID 90400395
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

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-(7-tert-butylpyren-2-yl)-3-[7-(2-methylpropyl)pyren-2-yl]pyrene?
The IUPAC name of 7-tert-butyl-1-(7-tert-butylpyren-2-yl)-3-[7-(2-methylpropyl)pyren-2-yl]pyrene (CID 123999408) is 7-tert-butyl-1-(7-tert-butylpyren-2-yl)-3-[7-(2-methylpropyl)pyren-2-yl]pyrene.
What is the SMILES notation for 7-tert-butyl-1-(7-tert-butylpyren-2-yl)-3-[7-(2-methylpropyl)pyren-2-yl]pyrene?
The canonical SMILES for 7-tert-butyl-1-(7-tert-butylpyren-2-yl)-3-[7-(2-methylpropyl)pyren-2-yl]pyrene is CC(C)Cc1cc2ccc3cc(-c4cc(-c5cc6ccc7cc(C(C)(C)C)cc8ccc(c5)c6c78)c5ccc6cc(C(C)(C)C)cc7ccc4c5c76)cc4ccc(c1)c2c34.
What is the InChIKey of 7-tert-butyl-1-(7-tert-butylpyren-2-yl)-3-[7-(2-methylpropyl)pyren-2-yl]pyrene?
The InChIKey is MCCNDXSLOVYUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50/c1-33(2)21-34-22-35-9-11-37-24-45(25-38-12-10-36(23-34)53(35)54(37)38)51-32-52(50-20-18-44-31-48(60(6,7)8)30-43-17-19-49(51)58(50)57(43)44)46-26-39-13-15-41-28-47(59(3,4)5)29-42-16-14-40(27-46)55(39)56(41)42/h9-20,22-33H,21H2,1-8H3.
What are the key properties of 7-tert-butyl-1-(7-tert-butylpyren-2-yl)-3-[7-(2-methylpropyl)pyren-2-yl]pyrene?
7-tert-butyl-1-(7-tert-butylpyren-2-yl)-3-[7-(2-methylpropyl)pyren-2-yl]pyrene has a molecular weight of 771.06 g/mol, XLogP of 17.51, 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-(7-tert-butylpyren-2-yl)-3-[7-(2-methylpropyl)pyren-2-yl]pyrene is sourced from PubChem (CID 123999408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).