7-tert-butyl-1-[(7-tert-butylpyren-1-yl)methyl]pyrene

C41H36 — CID 177442206

IUPAC7-tert-butyl-1-[(7-tert-butylpyren-1-yl)methyl]pyrene
SMILESCC(C)(C)c1cc2ccc3ccc(Cc4ccc5ccc6cc(C(C)(C)C)cc7ccc4c5c67)c4ccc(c1)c2c34
InChIInChI=1S/C41H36/c1-40(2,3)32-20-28-13-9-24-7-11-26(34-17-15-30(22-32)36(28)38(24)34)19-27-12-8-25-10-14-29-21-33(41(4,5)6)23-31-16-18-35(27)39(25)37(29)31/h7-18,20-23H,19H2,1-6H3
InChIKeySOTPDPVWSSGUBO-UHFFFAOYSA-N
MW528.74 g/mol
LogP11.67
Rot. Bonds2

About 7-tert-butyl-1-[(7-tert-butylpyren-1-yl)methyl]pyrene

7-tert-butyl-1-[(7-tert-butylpyren-1-yl)methyl]pyrene (PubChem CID 177442206) has the molecular formula C41H36 and a molecular weight of 528.74 g/mol. Its IUPAC name is 7-tert-butyl-1-[(7-tert-butylpyren-1-yl)methyl]pyrene.

Molecular Properties

Compound Name7-tert-butyl-1-[(7-tert-butylpyren-1-yl)methyl]pyrene
PubChem CID177442206
Molecular FormulaC41H36
Molecular Weight528.74 g/mol
Exact Mass528.28
IUPAC Name7-tert-butyl-1-[(7-tert-butylpyren-1-yl)methyl]pyrene
SMILESCC(C)(C)c1cc2ccc3ccc(Cc4ccc5ccc6cc(C(C)(C)C)cc7ccc4c5c67)c4ccc(c1)c2c34
InChIInChI=1S/C41H36/c1-40(2,3)32-20-28-13-9-24-7-11-26(34-17-15-30(22-32)36(28)38(24)34)19-27-12-8-25-10-14-29-21-33(41(4,5)6)23-31-16-18-35(27)39(25)37(29)31/h7-18,20-23H,19H2,1-6H3
InChIKeySOTPDPVWSSGUBO-UHFFFAOYSA-N
XLogP11.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 511.67
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

2,7-ditert-butylpyrene;ethane
CID 161091366
7-tert-butyl-1-methylpyrene;ethane;methanamine
CID 144939259
7-tert-butyl-1,3-dimethylpyrene
CID 10446723
6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
CID 59845238
4-bromo-2,7-ditert-butylpyrene
CID 15111850
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
1-(4-bromonaphthalen-1-yl)-7-tert-butylpyrene
CID 87390184
7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654
12,28-ditert-butyl-4,20-dioxanonacyclo[24.6.2.27,10.12,22.16,18.08,17.09,14.023,33.030,34]octatriaconta-1(33),2(35),6(36),7,9(14),10,12,15,17,22,24,26(34),27,29,31,37-hexadecaene
CID 102295287
6-tert-butyl-3-oxahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 155929972
2,7-bis(7-tert-butylpyren-1-yl)-9-methylcarbazole
CID 59736353
1-ethylpyrene;propane
CID 144711239

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-[(7-tert-butylpyren-1-yl)methyl]pyrene?
The IUPAC name of 7-tert-butyl-1-[(7-tert-butylpyren-1-yl)methyl]pyrene (CID 177442206) is 7-tert-butyl-1-[(7-tert-butylpyren-1-yl)methyl]pyrene.
What is the SMILES notation for 7-tert-butyl-1-[(7-tert-butylpyren-1-yl)methyl]pyrene?
The canonical SMILES for 7-tert-butyl-1-[(7-tert-butylpyren-1-yl)methyl]pyrene is CC(C)(C)c1cc2ccc3ccc(Cc4ccc5ccc6cc(C(C)(C)C)cc7ccc4c5c67)c4ccc(c1)c2c34.
What is the InChIKey of 7-tert-butyl-1-[(7-tert-butylpyren-1-yl)methyl]pyrene?
The InChIKey is SOTPDPVWSSGUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36/c1-40(2,3)32-20-28-13-9-24-7-11-26(34-17-15-30(22-32)36(28)38(24)34)19-27-12-8-25-10-14-29-21-33(41(4,5)6)23-31-16-18-35(27)39(25)37(29)31/h7-18,20-23H,19H2,1-6H3.
What are the key properties of 7-tert-butyl-1-[(7-tert-butylpyren-1-yl)methyl]pyrene?
7-tert-butyl-1-[(7-tert-butylpyren-1-yl)methyl]pyrene has a molecular weight of 528.74 g/mol, XLogP of 11.67, 2 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-1-yl)methyl]pyrene is sourced from PubChem (CID 177442206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).