1-anthracen-9-yl-6-tert-butylpyrene

C34H26 — CID 140650332

IUPAC1-anthracen-9-yl-6-tert-butylpyrene
SMILESCC(C)(C)c1ccc2ccc3c(-c4c5ccccc5cc5ccccc45)ccc4ccc1c2c43
InChIInChI=1S/C34H26/c1-34(2,3)30-19-15-22-12-16-27-28(17-13-21-14-18-29(30)32(22)31(21)27)33-25-10-6-4-8-23(25)20-24-9-5-7-11-26(24)33/h4-20H,1-3H3
InChIKeyZIFYTBUQDNUQCI-UHFFFAOYSA-N
MW434.58 g/mol
LogP9.85
Rot. Bonds1

About 1-anthracen-9-yl-6-tert-butylpyrene

1-anthracen-9-yl-6-tert-butylpyrene (PubChem CID 140650332) has the molecular formula C34H26 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-anthracen-9-yl-6-tert-butylpyrene.

Molecular Properties

Compound Name1-anthracen-9-yl-6-tert-butylpyrene
PubChem CID140650332
Molecular FormulaC34H26
Molecular Weight434.58 g/mol
Exact Mass434.20
IUPAC Name1-anthracen-9-yl-6-tert-butylpyrene
SMILESCC(C)(C)c1ccc2ccc3c(-c4c5ccccc5cc5ccccc45)ccc4ccc1c2c43
InChIInChI=1S/C34H26/c1-34(2,3)30-19-15-22-12-16-27-28(17-13-21-14-18-29(30)32(22)31(21)27)33-25-10-6-4-8-23(25)20-24-9-5-7-11-26(24)33/h4-20H,1-3H3
InChIKeyZIFYTBUQDNUQCI-UHFFFAOYSA-N
XLogP9.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene
CID 20596778
1,6-ditert-butylpyrene
CID 628771
1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 71414007
1-(3-tert-butyl-10-phenylanthracen-9-yl)pyrene
CID 140869475
9-(2-tert-butylnaphthalen-1-yl)-10-naphthalen-1-ylanthracene
CID 168720021
9-(5-tert-butylpyren-1-yl)-3-(6-tert-butylpyren-1-yl)spiro[benzo[a]fluorene-11,9'-fluorene]
CID 157368948
3,7-bis(6-tert-butylpyren-1-yl)-5-phenylbenzo[b]carbazole
CID 139341370
3,8-bis(2,6-ditert-butylnaphthalen-1-yl)fluoranthene;2-(7-phenanthren-2-ylnaphthalen-2-yl)phenanthrene
CID 159989341
5-tert-butylchrysene
CID 140946805
2-anthracen-2-yl-9-tert-butyl-10-naphthalen-1-ylanthracene;2-anthracen-9-yl-9-tert-butyl-10-naphthalen-1-ylanthracene;1-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)pyrene;2-(9-tert-butyl-10-naphthalen-1-ylanthracen-2-yl)pyrene;9-tert-butyl-10-naphthalen-1-yl-2-phenanthren-2-ylanthracene
CID 161344956
15-tert-butylnonacyclo[16.10.6.02,17.03,14.04,13.05,10.019,28.022,27.029,34]tetratriaconta-1(28),2,4(13),5,7,9,11,14,16,18,20,22,24,26,29,31,33-heptadecaene
CID 123663461
3,14-bis(7-tert-butylpyren-1-yl)heptacyclo[14.11.1.02,15.04,13.06,11.018,23.024,28]octacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,24(28),25-tetradecaene
CID 58479802

Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-yl-6-tert-butylpyrene?
The IUPAC name of 1-anthracen-9-yl-6-tert-butylpyrene (CID 140650332) is 1-anthracen-9-yl-6-tert-butylpyrene.
What is the SMILES notation for 1-anthracen-9-yl-6-tert-butylpyrene?
The canonical SMILES for 1-anthracen-9-yl-6-tert-butylpyrene is CC(C)(C)c1ccc2ccc3c(-c4c5ccccc5cc5ccccc45)ccc4ccc1c2c43.
What is the InChIKey of 1-anthracen-9-yl-6-tert-butylpyrene?
The InChIKey is ZIFYTBUQDNUQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26/c1-34(2,3)30-19-15-22-12-16-27-28(17-13-21-14-18-29(30)32(22)31(21)27)33-25-10-6-4-8-23(25)20-24-9-5-7-11-26(24)33/h4-20H,1-3H3.
What are the key properties of 1-anthracen-9-yl-6-tert-butylpyrene?
1-anthracen-9-yl-6-tert-butylpyrene has a molecular weight of 434.58 g/mol, XLogP of 9.85, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-yl-6-tert-butylpyrene is sourced from PubChem (CID 140650332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).