2-[5-(2,7-ditert-butylanthracen-9-yl)-1H-pyrrol-2-yl]-6-methylpyridine

C32H34N2 — CID 149011532

IUPAC2-[5-(2,7-ditert-butylanthracen-9-yl)-1H-pyrrol-2-yl]-6-methylpyridine
SMILESCc1cccc(-c2ccc(-c3c4cc(C(C)(C)C)ccc4cc4ccc(C(C)(C)C)cc34)[nH]2)n1
InChIInChI=1S/C32H34N2/c1-20-9-8-10-27(33-20)28-15-16-29(34-28)30-25-18-23(31(2,3)4)13-11-21(25)17-22-12-14-24(19-26(22)30)32(5,6)7/h8-19,34H,1-7H3
InChIKeyQBPYYNUQRDAPDB-UHFFFAOYSA-N
MW446.64 g/mol
LogP8.95
Rot. Bonds2

About 2-[5-(2,7-ditert-butylanthracen-9-yl)-1H-pyrrol-2-yl]-6-methylpyridine

2-[5-(2,7-ditert-butylanthracen-9-yl)-1H-pyrrol-2-yl]-6-methylpyridine (PubChem CID 149011532) has the molecular formula C32H34N2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 2-[5-(2,7-ditert-butylanthracen-9-yl)-1H-pyrrol-2-yl]-6-methylpyridine.

Molecular Properties

Compound Name2-[5-(2,7-ditert-butylanthracen-9-yl)-1H-pyrrol-2-yl]-6-methylpyridine
PubChem CID149011532
Molecular FormulaC32H34N2
Molecular Weight446.64 g/mol
Exact Mass446.27
IUPAC Name2-[5-(2,7-ditert-butylanthracen-9-yl)-1H-pyrrol-2-yl]-6-methylpyridine
SMILESCc1cccc(-c2ccc(-c3c4cc(C(C)(C)C)ccc4cc4ccc(C(C)(C)C)cc34)[nH]2)n1
InChIInChI=1S/C32H34N2/c1-20-9-8-10-27(33-20)28-15-16-29(34-28)30-25-18-23(31(2,3)4)13-11-21(25)17-22-12-14-24(19-26(22)30)32(5,6)7/h8-19,34H,1-7H3
InChIKeyQBPYYNUQRDAPDB-UHFFFAOYSA-N
XLogP8.95
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dichloroiron;2-methyl-6-[5-(6-methyl-2-pyridinyl)-1H-pyrrol-2-yl]pyridine
CID 18719425
2-bromo-6-(2,6-ditert-butylanthracen-9-yl)pyridine
CID 131964922
2-anthracen-9-yl-6-methylpyridine
CID 144659337
2-(6-methyl-2-pyridinyl)-6-(trifluoromethyl)quinoline
CID 90246837
1,7-ditert-butylnaphthalene
CID 59350345
6-tert-butyl-1-methylnaphthalene
CID 3019609
9-bromo-2-tert-butylanthracene
CID 23148611
5-tert-butyl-3-chloro-2H-indazole
CID 89476377
9-tert-butyl-2-[3-(9-tert-butylbenzo[h]quinolin-2-yl)phenyl]benzo[h]quinoline
CID 59010429
2,6-ditert-butylanthracene
CID 15740416
4-methyl-2-(6-methyl-2-pyridinyl)-1H-pyrimidin-6-one
CID 135741704
2,4-ditert-butyl-1-methylbenzene;1,7-ditert-butylnaphthalene
CID 158611419

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,7-ditert-butylanthracen-9-yl)-1H-pyrrol-2-yl]-6-methylpyridine?
The IUPAC name of 2-[5-(2,7-ditert-butylanthracen-9-yl)-1H-pyrrol-2-yl]-6-methylpyridine (CID 149011532) is 2-[5-(2,7-ditert-butylanthracen-9-yl)-1H-pyrrol-2-yl]-6-methylpyridine.
What is the SMILES notation for 2-[5-(2,7-ditert-butylanthracen-9-yl)-1H-pyrrol-2-yl]-6-methylpyridine?
The canonical SMILES for 2-[5-(2,7-ditert-butylanthracen-9-yl)-1H-pyrrol-2-yl]-6-methylpyridine is Cc1cccc(-c2ccc(-c3c4cc(C(C)(C)C)ccc4cc4ccc(C(C)(C)C)cc34)[nH]2)n1.
What is the InChIKey of 2-[5-(2,7-ditert-butylanthracen-9-yl)-1H-pyrrol-2-yl]-6-methylpyridine?
The InChIKey is QBPYYNUQRDAPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2/c1-20-9-8-10-27(33-20)28-15-16-29(34-28)30-25-18-23(31(2,3)4)13-11-21(25)17-22-12-14-24(19-26(22)30)32(5,6)7/h8-19,34H,1-7H3.
What are the key properties of 2-[5-(2,7-ditert-butylanthracen-9-yl)-1H-pyrrol-2-yl]-6-methylpyridine?
2-[5-(2,7-ditert-butylanthracen-9-yl)-1H-pyrrol-2-yl]-6-methylpyridine has a molecular weight of 446.64 g/mol, XLogP of 8.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,7-ditert-butylanthracen-9-yl)-1H-pyrrol-2-yl]-6-methylpyridine is sourced from PubChem (CID 149011532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).